21-AMINOEPOTHILONE B

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C27H42N2O6S
Molecular Weight	522.697
Optical Activity	UNSPECIFIED
Defined Stereocenters	7 / 7
E/Z Centers	1
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

C[C@H]1CCC[C@@]2(C)O[C@H]2C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)C(\C)=C\C3=CSC(CN)=N3

InChI

InChIKey=PFJFPBDHCFMQPN-RGJAOAFDSA-N

InChI=1S/C27H42N2O6S/c1-15-8-7-9-27(6)21(35-27)11-19(16(2)10-18-14-36-22(13-28)29-18)34-23(31)12-20(30)26(4,5)25(33)17(3)24(15)32/h10,14-15,17,19-21,24,30,32H,7-9,11-13,28H2,1-6H3/b16-10+/t15-,17+,19-,20-,21-,24-,27+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C27H42N2O6S
Molecular Weight	522.697
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	7 / 7
E/Z Centers	1
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Mon Mar 31 21:26:16 GMT 2025` Edited by `admin` on `Mon Mar 31 21:26:16 GMT 2025`
Record UNII	J3SLJ7D1EH
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

21-AMINOEPOTHILONE B

Common Name

English

BMS-310705

Preferred Name

English

4,17-DIOXABICYCLO(14.1.0)HEPTADECANE-5,9-DIONE, 3-((1E)-2-(2-(AMINOMETHYL)-4-THIAZOLYL)-1-METHYLETHENYL)-7,11-DIHYDROXY-8,8,10,12,16-PENTAMETHYL-, (1S,3S,7S,10R,11S,12S,16R)-

Common Name

English

21-aminoepothilone B [WHO-DD]

Common Name

English

Code System Code Type Description

SMS_ID

300000043944