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2D Structure
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

2D Structure

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 Weight 565.1 g/mol
Molecular Formula C28H37ClN2O8
XLogP31.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Exact Mass Da
Monoisotopic Mass Da
Topological Polar Surface Area130
Heavy Atom Count39
Formal Charge0
Complexity993
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1