CAS 102961-72-8

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Also known as: 102961-72-8, Dalbavancin impurity - a40926-b0, A-40926, Cid 122177137, Pd056160

Molecular Formula

C₈₈H₁₀₁Cl₃N₁₀O₂₈

Molecular Weight

1853.1 g/mol

InChI Key

SNSXACHJXZAERT-UHFFFAOYSA-N

1 2D Structure

CAS 102961-72-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

6-[[5,32-dichloro-22-(dimethylamino)-52-[3-(dimethylamino)propylcarbamoyl]-2,26,31,44,49-pentahydroxy-21,35,38,54,56,59-hexaoxo-47-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14(63),15,17(62),23(61),24,26,29(60),30,32,41(57),42,44,46(51),47,49,65-henicosaen-64-yl]oxy]-3,4-dihydroxy-5-(9-methyldecanoylamino)oxane-2-carboxylic acid;hydrochloride

2.1.2 InChI

InChI=1S/C88H100Cl2N10O28.ClH/c1-38(2)13-10-8-7-9-11-14-61(106)93-69-73(109)75(111)78(86(120)121)128-87(69)127-77-58-31-43-32-59(77)124-55-24-19-42(29-50(55)89)71(107)68-84(118)97-66(80(114)91-25-12-26-99(3)4)48-33-44(102)34-57(125-88-76(112)74(110)72(108)60(37-101)126-88)62(48)47-28-40(17-22-52(47)103)64(81(115)98-68)94-82(116)65(43)95-83(117)67-49-35-46(36-54(105)63(49)90)123-56-30-41(18-23-53(56)104)70(100(5)6)85(119)92-51(79(113)96-67)27-39-15-20-45(122-58)21-16-39;/h15-24,28-36,38,51,60,64-76,78,87-88,101-105,107-112H,7-14,25-27,37H2,1-6H3,(H,91,114)(H,92,119)(H,93,106)(H,94,116)(H,95,117)(H,96,113)(H,97,118)(H,98,115)(H,120,121);1H

2.1.3 InChI Key

SNSXACHJXZAERT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)CCCCCCCC(=O)NC1C(C(C(OC1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)C(C6C(=O)NC(C7=C(C(=CC(=C7)O)OC8C(C(C(C(O8)CO)O)O)O)C9=C(C=CC(=C9)C(C(=O)N6)NC(=O)C4NC(=O)C1C2=C(C(=CC(=C2)OC2=C(C=CC(=C2)C(C(=O)NC(CC2=CC=C(O3)C=C2)C(=O)N1)N(C)C)O)O)Cl)O)C(=O)NCCCN(C)C)O)Cl)C(=O)O)O)O.Cl

2.2 Synonyms

2.2.1 MeSH Synonyms

1. A 40926

2. A-40926

3. A40926

4. Mdl 62,476

5. Mdl 62476

6. Mdl-62,476

7. Mdl-62476

2.2.2 Depositor-Supplied Synonyms

1. 102961-72-8

2. Dalbavancin Impurity - A40926-b0

3. A-40926

4. Cid 122177137

5. Pd056160

2.3 Create Date

2016-10-26

3 Chemical and Physical Properties

Molecular Formula	C₈₈H₁₀₁Cl₃N₁₀O₂₈
Molecular Weight	1853.1 g/mol
Hydrogen Bond Donor Count	21
Hydrogen Bond Acceptor Count	30
Rotatable Bond Count	21
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	564
Heavy Atom Count	129
Formal Charge	0
Complexity	3750
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	18
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2