Edotecarin
13-(1,3-dihydroxypropan-2-ylamino)-6,20-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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
Edotecarin
13-(1,3-dihydroxypropan-2-ylamino)-6,20-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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: 9808998
2D Structure
Properties
C29H28N4O11
Molecular Formula
608.60
Molecular Weight
g/mol
608.1755
Exact Mass
Da
-0.7
XLogP
Drug-like (Lipinski: < 5)
241
TPSA
May have limited oral absorption
10
H-Bond Donors
12
H-Bond Acceptors
1120
Complexity
SMILES
Canonical SMILES
SMILES: C1=CC2=C(C=C1O)NC3=C4C(=C5C(=C23)C(=O)N(C5=O)NC(CO)CO)C6=C(N4C7C(C(C(C(O7)CO)O)O)O)C=C(C=C6)OIsomeric SMILES
SMILES: C1=CC2=C(C=C1O)NC3=C4C(=C5C(=C23)C(=O)N(C5=O)NC(CO)CO)C6=C(N4[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C=C(C=C6)OSynonyms(20)
Edotecarin174402-32-5EdotecarinumEdotecarinaJ-107088PF-804950Edotecarine1V8X590XDPDTXSID4087012313-(1,3-dihydroxypropan-2-ylamino)-6,20-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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-dione12-beta-D-glucopyranosyl-12,13-dihydro-2,10-dihydroxy-6-((2-hydroxy-1-(hydroxymethyl)ethyl)amino)-5H-indolo(2,3-a)pyrrolo(3,4-c)carbazole-5,7(6H)-dione5H-Indolo(2,3-a)pyrrolo(3,4-c)carbazole-5,7(6H)-dione, 12-beta-D-glucopyranosyl-12,13-dihydro-2,10-dihydroxy-6-((2-hydroxy-1-(hydroxymethyl)ethyl)amino)-13-(1,3-dihydroxypropan-2-ylamino)-6,20-dihydroxy-3-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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-dioneRefChem:590585DTXCID901509818
Data from PubChem (NCBI)
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