Becatecarin
5,21-dichloro-13-[2-(diethylamino)ethyl]-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
Molecular Identity
Becatecarin
5,21-dichloro-13-[2-(diethylamino)ethyl]-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
PubChem CID: 101524
2D Structure
Properties
C33H34Cl2N4O7
Molecular Formula
669.50
Molecular Weight
g/mol
668.1805
Exact Mass
Da
3.6
XLogP
Drug-like (Lipinski: < 5)
140
TPSA
May have limited oral absorption
4
H-Bond Donors
8
H-Bond Acceptors
1150
Complexity
SMILES
Canonical SMILES
SMILES: CCN(CC)CCN1C(=O)C2=C3C4=C(C(=CC=C4)Cl)NC3=C5C(=C2C1=O)C6=C(N5C7C(C(C(C(O7)CO)OC)O)O)C(=CC=C6)ClIsomeric SMILES
SMILES: CCN(CC)CCN1C(=O)C2=C3C4=C(C(=CC=C4)Cl)NC3=C5C(=C2C1=O)C6=C(N5[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)OC)O)O)C(=CC=C6)ClSynonyms(20)
Becatecarin119673-08-4Bms-181176DEAE-RebeccamycinXL-119BecatecarinaBecatecarineBms 181176XL119A60X6MBU6GBMY-27557NSC 655649NSC-655649Bmy 27557DTXSID60869635
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Becatecarin
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