ECUBECTEDIN

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C41H44N4O10S
Molecular Weight	784.874
Optical Activity	UNSPECIFIED
Defined Stereocenters	8 / 8
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

[H][C@]12COC(=O)[C@]8(CS[C@]([H])(C3=C(OC(C)=O)C(C)=C4OCOC4=C13)[C@@]5([H])[C@@H]6N(C)[C@@H](CC7=CC(C)=C(OC)C(O)=C67)[C@H](O)N25)N[C@H](CO)CC9=C8NC%10=CC=CC=C9%10

InChI

InChIKey=PVXBRBBFWHHDFS-DJQPDYNTSA-N

InChI=1S/C41H44N4O10S/c1-17-10-20-11-25-39(49)45-26-14-52-40(50)41(38-23(12-21(13-46)43-41)22-8-6-7-9-24(22)42-38)15-56-37(31(45)30(44(25)4)27(20)32(48)33(17)51-5)29-28(26)36-35(53-16-54-36)18(2)34(29)55-19(3)47/h6-10,21,25-26,30-31,37,39,42-43,46,48-49H,11-16H2,1-5H3/t21-,25-,26-,30+,31+,37+,39-,41+/m0/s1

HIDE SMILES / InChI

Molecular Formula	C41H44N4O10S
Molecular Weight	784.874
Charge	0
Count

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

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 16:59:01 GMT 2023` Edited by `admin` on `Sat Dec 16 16:59:01 GMT 2023`
Record UNII	T4LIC13RX4
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ECUBECTEDIN

Official Name

English

PM-14

Code

English

(1'R,3'S,6R,6AR,7R,13S,14S,16R)-8,14-DIHYDROXY-3'- (HYDROXYMETHYL)-9-METHOXY-4,10,23-TRIMETHYL-19-OXO2',3',4',6,6A,7,9',13,14,16-DECAHYDRO-2H,12HSPIRO(7,13-AZANO-6,16- (SULFANOPROPANOOXYMETHANO)(1,3)DIOXOLO(7,8)ISOQUINO( 3,2-B)(3)BENZAZOCINE-20,1'-PYRIDO

Systematic Name

English

SPIRO(6,16-(EPITHIOPROPANOXYMETHANO)-7,13-IMINO-12H-1,3-DIOXOLO(7,8)ISOQUINO(3,2-B)(3)BENZAZOCINE-20,1'-(1H)PYRIDO(3,4-B)INDOL)-19-ONE, 5-(ACETYLOXY)-2',3',4',6,6A,7,9',13,14,16-DECAHYDRO-8,14-DIHYDROXY-3'-(HYDROXYMETHYL)-9-METHOXY-4,10,23-TRIMETHYL-, (1

Systematic Name

English

PM14

Code

English

ecubectedin [INN]

Common Name

English

PM14 [WHO-DD]

Common Name

English

Code System Code Type Description

INN

11665