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ACTIVE PHARMA INGREDIENTS

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Also known as: 57103-68-1, Zwj9a2aj2u, Nsc-239386, Refchem:156011, 950-267-0, Unii-zwj9a2aj2u

Molecular Formula

C₂₈H₃₇ClN₂O₈

Molecular Weight

565.1 g/mol

InChI Key

QWPXBEHQFHACTK-RZKXNLMUSA-N

FDA UNII

ZWJ9A2AJ2U

has antineoplastic activity; structure in first source

1 2D Structure

Maytansinol

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-6,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione

2.1.2 InChI

InChI=1S/C28H37ClN2O8/c1-15-8-7-9-22(37-6)28(35)14-20(38-26(34)30-28)16(2)25-27(3,39-25)21(32)13-23(33)31(4)18-11-17(10-15)12-19(36-5)24(18)29/h7-9,11-12,16,20-22,25,32,35H,10,13-14H2,1-6H3,(H,30,34)/b9-7+,15-8+/t16-,20+,21+,22-,25+,27+,28+/m1/s1

2.1.3 InChI Key

QWPXBEHQFHACTK-RZKXNLMUSA-N

2.2 Other Identifiers

2.2.1 UNII

ZWJ9A2AJ2U

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 57103-68-1

2. Zwj9a2aj2u

3. Nsc-239386

4. Refchem:156011

5. 950-267-0

6. Unii-zwj9a2aj2u

7. Ansamitocin P-0

8. 3-o-de(2-(acetylmethylamino)-1-oxopropyl)maytansine

9. Mfcd28144515

10. (14s,16s,32s,33s,2r,4s,10e,12e,14r)-86-chloro-14,4-dihydroxy-85,14-dimethoxy-33,2,7,10-tetramethyl-7-aza-1(6,4)-oxazinana-3(2,3)-oxirana-8(1,3)-benzenacyclotetradecaphane-10,12-diene-12,6-dione

11. Maytansine, 3-o-de(2-(acetylmethylamino)-1-oxopropyl)-

12. (1s,2r,3s,5s,6s,16e,18e,20r,21s)-11-chloro-6,21-dihydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaene-8,23-dione

13. C28h37cln2o8

14. Ansamitocin P 0

15. Ansamitocin P 0; Antibiotic C 15003p0; Nsc 239386; 3-o-de[2-(acetylmethylamino)-1-oxopropyl]maytansine

16. Maytansinol; Ansamitocin P-0

17. Maytansinol(ansamitocin P-0)?

18. Schembl13558643

19. Qwpxbehqfhactk-rzkxnlmusa-n

20. Ex-a2656

21. Cs-5322

22. Fm44850

23. Hy-19474

24. 3-o-de[2-[methyl(acetyl)amino]-1-oxopropyl]maytansine

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₃₇ClN₂O₈
Molecular Weight	565.1 g/mol
XLogP3	1.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	2
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	130
Heavy Atom Count	39
Formal Charge	0
Complexity	993
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1