CAS 71610-00-9

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Also known as: Cephalomannine, 71610-00-9, Paclitaxel related compound a, N799xed1kl, Benzenepropanoic acid, alpha-hydroxy-beta-[[(2e)-2-methyl-1-oxo-2-buten-1-yl]amino]-, (2ar,4s,4as,6r,9s,11s,12s,12ar,12bs)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1h-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (alphar,betas)-, Nsc 318735

Molecular Formula

C₄₅H₅₃NO₁₄

Molecular Weight

831.9 g/mol

InChI Key

DBXFAPJCZABTDR-WBYYIXQISA-N

FDA UNII

N799XED1KL

Cephalomannine is a diterpene taxane obtained from the bark and leaves of the yew tree (Taxus brevifolia) and can convert to taxol. (NCI)

1 2D Structure

CAS 71610-00-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[[(E)-2-methylbut-2-enoyl]amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

2.1.2 InChI

InChI=1S/C45H53NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1

2.1.3 InChI Key

DBXFAPJCZABTDR-WBYYIXQISA-N

2.1.4 Canonical SMILES

CC=C(C)C(=O)NC(C1=CC=CC=C1)C(C(=O)OC2CC3(C(C4C(C(CC5C4(CO5)OC(=O)C)O)(C(=O)C(C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O

2.1.5 Isomeric SMILES

C/C=C(\C)/C(=O)N[C@@H](C1=CC=CC=C1)[C@H](C(=O)O[C@H]2C[C@]3([C@H]([C@H]4[C@@]([C@H](C[C@@H]5[C@]4(CO5)OC(=O)C)O)(C(=O)[C@@H](C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O

2.2 Other Identifiers

2.2.1 UNII

N799XED1KL

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Cephalomannine

2.3.2 Depositor-Supplied Synonyms

1. Cephalomannine

2. 71610-00-9

3. Paclitaxel Related Compound A

4. N799xed1kl

5. Benzenepropanoic Acid, Alpha-hydroxy-beta-[[(2e)-2-methyl-1-oxo-2-buten-1-yl]amino]-, (2ar,4s,4as,6r,9s,11s,12s,12ar,12bs)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1h-cyclodeca[3,4]benz[1,2-b]oxet-9-yl Ester, (alphar,betas)-

6. Nsc 318735

7. Nsc-318735

8. Mfcd01075131

9. Sodiumhydrogenferricdtpa

10. Unii-n799xed1kl

11. Schembl33711

12. Mls006011264

13. Chembl305522

14. S2408

15. Zinc94303206

16. Akos008901373

17. Akos025401629

18. Ccg-270516

19. Cs-1142

20. Ac-23874

21. Hy-77554

22. Smr004703015

23. Paclitaxel Related Compound A [usp-rs]

24. Ab01566853_01

25. N-debenzoyl-n-tigloylpaclitaxel (cephalomannine)

26. 610c009

27. Q-100790

28. Brd-k68904758-001-03-5

29. (?r,?s)-?-hydroxy-?-[[(2e)-2-methyl-1-oxo-2-buten-1-yl]amino]benzenepropanoic Acid (2ar,4s,4as,6r,9s,11s,12s,12ar,12bs)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydr

30. (2ar,4s,4as,6r,9s,11s,12s,12ar,12bs)-12-(benzoyloxy)-4,11-dihydroxy-9-(((2r,3s)-2-hydroxy-3-((e)-2-methylbut-2-enamido)-3-phenylpropanoyl)oxy)-4a,8,13,13-tetramethyl-5-oxo-3,4,4a,5,6,9,10,11,12,12a-decahydro-1h-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxete-6,12b(2ah)-diyl Diacetate

31. Benzenepropanoic Acid, .alpha.-hydroxy-.beta.-(((2e)-2-methyl-1-oxo-2-buten-1-yl)amino)-, (2ar,4s,4as,6r,9s,11s,12s,12ar,12bs)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1h-cyclodeca(3,4)benz(1,2-b)oxet-9-yl Ester, (.alpha.r,.beta.s)-

32. Benzenepropanoic Acid, Alpha-hydroxy-beta-(((2e)-2-methyl-1-oxo-2-butenyl)amino)-, (2ar,4s,4as,6r,9s,11s,12s,12ar,12bs)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1h-cyclodeca(3,4)benz(1,2-b)oxet-9-yl Ester, (alphar,betas)-

33. Benzenepropanoic Acid, Alpha-hydroxy-beta-((2-methyl-1-oxo-2-butenyl)amino)-, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1h-cyclodeca(3,4)benz(1,2-b)oxet-9-yl Ester, (2ar-(2aalpha,4beta,4abeta,6beta,9alpha(ar*,betas*),11alpha,12alpha,12aalpha,12balpha))-

34. O-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1h-cyclodeca[3,4]benz[1,2-b]oxet-9-yl Ester

2.4 Create Date

2006-04-28

3 Chemical and Physical Properties

Molecular Formula	C₄₅H₅₃NO₁₄
Molecular Weight	831.9 g/mol
XLogP3	2
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	14
Exact Mass	831.34660536 g/mol
Monoisotopic Mass	831.34660536 g/mol
Topological Polar Surface Area	221 Å²
Heavy Atom Count	60
Formal Charge	0
Complexity	1790
Isotope Atom Count	0
Defined Atom Stereocenter Count	11
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1