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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

1 API Suppliers, 1 USDMF

1 API Suppliers
1 USDMF

Synopsis

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Chemistry

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Also known as: 1595275-62-9, 8dvq435k46, Akos040743618, Cs-0102843, Ex-a6241, Hy-128952

Molecular Formula

C₇₅H₁₀₁N₉O₂₃

Molecular Weight

1496.6 g/mol

InChI Key

HKGATZAPXCCEJR-OWRSNIELSA-N

FDA UNII

8DVQ435K46

1 2D Structure

Tesirine

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (6S,6aS)-3-[5-[[(6aS)-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methyl-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

2.1.2 InChI

InChI=1S/C75H101N9O23/c1-49(2)69(80-66(86)18-23-97-25-27-99-29-31-101-33-35-103-37-38-104-36-34-102-32-30-100-28-26-98-24-19-76-65(85)17-20-81-67(87)15-16-68(81)88)71(90)78-52(5)70(89)79-54-13-11-53(12-14-54)48-107-75(94)84-59-44-64(62(96-7)42-57(59)73(92)83-47-51(4)40-60(83)74(84)93)106-22-10-8-9-21-105-63-43-58-56(41-61(63)95-6)72(91)82-46-50(3)39-55(82)45-77-58/h11-16,41-47,49,52,55,60,69,74,93H,8-10,17-40,48H2,1-7H3,(H,76,85)(H,78,90)(H,79,89)(H,80,86)/t52-,55-,60-,69-,74-/m0/s1

2.1.3 InChI Key

HKGATZAPXCCEJR-OWRSNIELSA-N

2.1.4 Canonical SMILES

CC1=CN2C(C1)C=NC3=CC(=C(C=C3C2=O)OC)OCCCCCOC4=C(C=C5C(=C4)N(C(C6CC(=CN6C5=O)C)O)C(=O)OCC7=CC=C(C=C7)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN8C(=O)C=CC8=O)OC

2.1.5 Isomeric SMILES

CC1=CN2[C@@H](C1)C=NC3=CC(=C(C=C3C2=O)OC)OCCCCCOC4=C(C=C5C(=C4)N([C@H]([C@@H]6CC(=CN6C5=O)C)O)C(=O)OCC7=CC=C(C=C7)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCN8C(=O)C=CC8=O)OC

2.2 Other Identifiers

2.2.1 UNII

8DVQ435K46

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1595275-62-9

2. 8dvq435k46

3. Akos040743618

4. Cs-0102843

5. Ex-a6241

6. Hy-128952

7. Ms-32185

8. Pbd-3249

9. Schembl15666072

10. Schembl20184620

11. Sg-3249

12. Sg3249

13. Unii-8dvq435k46

2.4 Create Date

2014-05-19

3 Chemical and Physical Properties

Molecular Formula	C₇₅H₁₀₁N₉O₂₃
Molecular Weight	1496.6 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	24
Rotatable Bond Count	49
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	367
Heavy Atom Count	107
Formal Charge	0
Complexity	2970
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1