12B80

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C53H72N12O24P2S2
Molecular Weight	1387.282
Optical Activity	UNSPECIFIED
Defined Stereocenters	6 / 6
E/Z Centers	2
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

COC1=C2C(=O)C3=C(C(=O)C2=CC=C1)C(O)=C4C[C@](O)(C[C@H](O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)C4=C3O)C(\CO)=N\NC(=S)NNC(=O)CN(CCN(CC(O)=O)CC(=O)NNC(=S)N\N=C\C6=CC=CC(OCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O)=C6)CC(O)=O

InChI

InChIKey=WXGVGTBAFVFNKQ-WHAMZELVSA-N

InChI=1S/C53H72N12O24P2S2/c1-27-45(73)32(54)18-40(88-27)89-34-20-52(78,19-31-42(34)49(77)44-43(47(31)75)46(74)30-9-5-10-33(86-3)41(30)48(44)76)35(26-66)56-60-51(93)62-58-37(68)23-65(25-39(71)72)15-14-64(24-38(69)70)22-36(67)57-61-50(92)59-55-21-28-7-4-8-29(17-28)87-16-6-12-63(2)13-11-53(79,90(80,81)82)91(83,84)85/h4-5,7-10,17,21,27,32,34,40,45,66,73,75,77-79H,6,11-16,18-20,22-26,54H2,1-3H3,(H,57,67)(H,58,68)(H,69,70)(H,71,72)(H2,59,61,92)(H2,60,62,93)(H2,80,81,82)(H2,83,84,85)/b55-21+,56-35+/t27-,32-,34-,40-,45+,52-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C53H72N12O24P2S2
Molecular Weight	1387.282
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	6 / 6
E/Z Centers	2
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Wed Apr 02 13:50:54 GMT 2025` Edited by `admin` on `Wed Apr 02 13:50:54 GMT 2025`
Record UNII	BHX2UT24UE
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

12B80

Code

English

(13E)-13-((2S,4S)-4-((3-AMINO-2,3,6-TRIDEOXY-.ALPHA.-L-LYXO-HEXOPYRANOSYL)OXY)-1,2,3,4,6,11-HEXAHYDRO-2,5,12-TRIHYDROXY-7-METHOXY-6,11-DIOXO-2-NAPHTHACENYL)-6-(CARBOXYMETHYL)-15-HYDROXY-3-(2-(2-(((2E)-2-((3-(3-((3-HYDROXY-3,3-DIPHOSPHONOPROPYL)METHYLAMIN

Preferred Name

English

3,6,9,10,12,13-HEXAAZAPENTADEC-13-ENOIC ACID, 13-((2S,4S)-4-((3-AMINO-2,3,6-TRIDEOXY-.ALPHA.-L-LYXO-HEXOPYRANOSYL)OXY)-1,2,3,4,6,11-HEXAHYDRO-2,5,12-TRIHYDROXY-7-METHOXY-6,11-DIOXO-2-NAPHTHACENYL)-6-(CARBOXYMETHYL)-15-HYDROXY-3-(2-(2-(((2E)-2-((3-(3-((3-

Systematic Name

English

HYDROXYBISPHOSPHONATE LINKED DOXORUBICIN

Common Name

English

HYDROXYBISPHOSPHONATE (HBP) BOUND DOXORUBICIN

Common Name

English

Code System Code Type Description

CAS

1931963-56-2

Created by admin on Wed Apr 02 13:50:54 GMT 2025 , Edited by admin on Wed Apr 02 13:50:54 GMT 2025

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SMS_ID

100000183261

Created by admin on Wed Apr 02 13:50:54 GMT 2025 , Edited by admin on Wed Apr 02 13:50:54 GMT 2025

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FDA UNII

BHX2UT24UE

Created by admin on Wed Apr 02 13:50:54 GMT 2025 , Edited by admin on Wed Apr 02 13:50:54 GMT 2025

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PUBCHEM

121358314

Created by admin on Wed Apr 02 13:50:54 GMT 2025 , Edited by admin on Wed Apr 02 13:50:54 GMT 2025

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