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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 of 12B80

SMILES

COC1=C2C(=O)C3=C(O)C4=C(C[C@](O)(C[C@@H]4O[C@H]5C[C@H](N)[C@H](O)[C@H](C)O5)C(\CO)=N\NC(=S)NNC(=O)CN(CCN(CC(O)=O)CC(=O)NNC(=S)N\N=C\C6=CC(OCCCN(C)CCC(O)(P(O)(O)=O)P(O)(O)=O)=CC=C6)CC(O)=O)C(O)=C3C(=O)C2=CC=C1

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 Sat Dec 16 19:10:11 GMT 2023
Edited
by admin
on Sat Dec 16 19:10:11 GMT 2023
Record UNII
BHX2UT24UE
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
12B80
Code 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
(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
Code 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 Sat Dec 16 19:10:11 GMT 2023 , Edited by admin on Sat Dec 16 19:10:11 GMT 2023
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SMS_ID
100000183261
Created by admin on Sat Dec 16 19:10:11 GMT 2023 , Edited by admin on Sat Dec 16 19:10:11 GMT 2023
PRIMARY
FDA UNII
BHX2UT24UE
Created by admin on Sat Dec 16 19:10:11 GMT 2023 , Edited by admin on Sat Dec 16 19:10:11 GMT 2023
PRIMARY
PUBCHEM
121358314
Created by admin on Sat Dec 16 19:10:11 GMT 2023 , Edited by admin on Sat Dec 16 19:10:11 GMT 2023
PRIMARY