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    Gti2040

    ACTIVE PHARMA INGREDIENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as:
    Molecular Formula
    C193H245N78O95P19S19
    Molecular Weight
    6375  g/mol
    InChI Key
    HDVBZDRIUHRXAV-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 InChI
    InChI=1S/C193H245N78O95P19S19/c1-77-38-259(191(287)241-157(77)201)135-27-89(356-376(299,395)313-45-104-82(20-128(332-104)252-11-4-120(194)234-184(252)280)349-369(292,388)311-43-102-86(24-132(330-102)256-15-8-124(198)238-188(256)284)353-373(296,392)321-54-113-93(31-139(341-113)263-68-225-148-159(203)213-62-219-165(148)263)360-379(302,398)315-47-106-83(21-129(334-106)253-12-5-121(195)235-185(253)281)350-370(293,389)312-44-103-87(25-133(331-103)257-16-9-125(199)239-189(257)285)354-374(297,393)322-55-114-95(33-141(342-114)265-70-227-150-161(205)215-64-221-167(150)265)362-383(306,402)324-53-112-92(30-138(340-112)262-67-224-147-158(202)212-61-218-164(147)262)359-367(290,386)309-42-101-80(273)18-127(329-101)268-73-230-153-170(268)242-180(208)246-176(153)276)109(337-135)50-318-371(294,390)351-84-22-130(254-13-6-122(196)236-186(254)282)335-107(84)49-317-381(304,400)366-99-37-146(271-76-233-156-173(271)245-183(211)249-179(156)279)347-119(99)60-327-375(298,394)355-88-26-134(258-17-10-126(200)240-190(258)286)333-105(88)46-314-377(300,396)357-90-28-136(260-39-78(2)174(274)250-192(260)288)339-111(90)52-320-382(305,401)361-94-32-140(264-69-226-149-160(204)214-63-220-166(149)264)344-116(94)57-325-385(308,404)364-97-35-143(267-72-229-152-163(207)217-66-223-169(152)267)345-117(97)58-326-384(307,403)363-96-34-142(266-71-228-151-162(206)216-65-222-168(151)266)343-115(96)56-323-378(301,397)358-91-29-137(261-40-79(3)175(275)251-193(261)289)338-110(91)51-319-372(295,391)352-85-23-131(255-14-7-123(197)237-187(255)283)336-108(85)48-316-380(303,399)365-98-36-145(270-75-232-155-172(270)244-182(210)248-178(155)278)346-118(98)59-310-368(291,387)348-81-19-144(328-100(81)41-272)269-74-231-154-171(269)243-181(209)247-177(154)277/h4-17,38-40,61-76,80-119,127-146,272-273H,18-37,41-60H2,1-3H3,(H,290,386)(H,291,387)(H,292,388)(H,293,389)(H,294,390)(H,295,391)(H,296,392)(H,297,393)(H,298,394)(H,299,395)(H,300,396)(H,301,397)(H,302,398)(H,303,399)(H,304,400)(H,305,401)(H,306,402)(H,307,403)(H,308,404)(H2,194,234,280)(H2,195,235,281)(H2,196,236,282)(H2,197,237,283)(H2,198,238,284)(H2,199,239,285)(H2,200,240,286)(H2,201,241,287)(H2,202,212,218)(H2,203,213,219)(H2,204,214,220)(H2,205,215,221)(H2,206,216,222)(H2,207,217,223)(H,250,274,288)(H,251,275,289)(H3,208,242,246,276)(H3,209,243,247,277)(H3,210,244,248,278)(H3,211,245,249,279)
    2.1.2 InChI Key
    HDVBZDRIUHRXAV-UHFFFAOYSA-N
    2.1.3 Canonical SMILES
    CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3COP(=S)(O)OC4CC(OC4COP(=S)(O)OC5CC(OC5CO)N6C=NC7=C6N=C(NC7=O)N)N8C=NC9=C8N=C(NC9=O)N)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=NC1=O)N)C)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O)S
    2.1.4 Isomeric SMILES
    CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=S)(O)OC3CC(OC3COP(=S)(O)OC4CC(OC4COP(=S)(O)OC5CC(OC5CO)N6C=NC7=C6N=C(NC7=O)N)N8C=NC9=C8N=C(NC9=O)N)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=O)NC1=O)C)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=C(C(=NC1=O)N)C)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=O)(OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=CC(=NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C(N=CN=C21)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O)S
    2.2 Create Date
    2012-03-21
    3 Chemical and Physical Properties
    Molecular Weight 6375 g/mol
    Molecular Formula C193H245N78O95P19S19
    XLogP3-8.3
    Hydrogen Bond Donor Count45
    Hydrogen Bond Acceptor Count146
    Rotatable Bond Count116
    Exact Mass6372.6513339 g/mol
    Monoisotopic Mass6370.6446242 g/mol
    Topological Polar Surface Area2860 A^2
    Heavy Atom Count404
    Formal Charge0
    Complexity18100
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count60
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1