BACCATIN III

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C31H38O11
Molecular Weight	586.6268
Optical Activity	UNSPECIFIED
Defined Stereocenters	9 / 9
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[H][C@@]12C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C4=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)C5=CC=CC=C5)[C@]3([H])[C@@]1(CO2)OC(C)=O)C4(C)C

InChI

InChIKey=OVMSOCFBDVBLFW-VHLOTGQHSA-N

InChI=1S/C31H38O11/c1-15-19(34)13-31(38)26(41-27(37)18-10-8-7-9-11-18)24-29(6,20(35)12-21-30(24,14-39-21)42-17(3)33)25(36)23(40-16(2)32)22(15)28(31,4)5/h7-11,19-21,23-24,26,34-35,38H,12-14H2,1-6H3/t19-,20-,21+,23+,24-,26-,29+,30-,31+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C31H38O11
Molecular Weight	586.6268
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	8 / 9
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Fri Dec 15 16:00:42 UTC 2023` Edited by `admin` on `Fri Dec 15 16:00:42 UTC 2023`
Record UNII	40K5PZ0K67
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

BACCATIN III

Common Name

English

7,11-METHANO-5H-CYCLODECA(3,4)BENZ(1,2-B)OXET-5-ONE, 6,12B-BIS(ACETYLOXY)-12-(BENZOYLOXY)-1,2A,3,4,4A,6,9,10,11,12,12A,12B-DODECAHYDRO-4,9,11-TRIHYDROXY-4A,8,13,13-TETRAMETHYL-, (2AR,4S,4AS,6R,9S,11S,12S,12AR,12BS)-

Common Name

English

NSC-330753

Code

English

PACLITAXEL IMPURITY N [EP IMPURITY]

Common Name

English

4,10β-bis(acetyloxy)-1,7β,13α-trihydroxy-9-oxo-5β,20-epoxytax-11-en-2α-yl benzoate (13-O-de[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]paclitaxel

Systematic Name

English

Baccatin iii [WHO-DD]

Common Name

English

Classification Tree Code System Code

NCI_THESAURUS

C67437