[(3S,5S,8R,9S,10S,13S,14S,17S)-3-acetamido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-[bis(2-chloroethyl)amino]benzoate

C32H46Cl2N2O3 — CID 10721907

IUPAC[(3S,5S,8R,9S,10S,13S,14S,17S)-3-acetamido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-[bis(2-chloroethyl)amino]benzoate
SMILESCC(=O)N[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](OC(=O)c4ccc(N(CCCl)CCCl)cc4)CC[C@@H]32)C1
InChIInChI=1S/C32H46Cl2N2O3/c1-21(37)35-24-12-14-31(2)23(20-24)6-9-26-27-10-11-29(32(27,3)15-13-28(26)31)39-30(38)22-4-7-25(8-5-22)36(18-16-33)19-17-34/h4-5,7-8,23-24,26-29H,6,9-20H2,1-3H3,(H,35,37)/t23-,24-,26-,27-,28-,29-,31-,32-/m0/s1
InChIKeyOVMQYZOYRXEFLL-NZUJPQRWSA-N
MW577.64 g/mol
LogP7.04
Rot. Bonds8

About [(3S,5S,8R,9S,10S,13S,14S,17S)-3-acetamido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-[bis(2-chloroethyl)amino]benzoate

[(3S,5S,8R,9S,10S,13S,14S,17S)-3-acetamido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-[bis(2-chloroethyl)amino]benzoate (PubChem CID 10721907) has the molecular formula C32H46Cl2N2O3 and a molecular weight of 577.64 g/mol. Its IUPAC name is [(3S,5S,8R,9S,10S,13S,14S,17S)-3-acetamido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-[bis(2-chloroethyl)amino]benzoate.

Molecular Properties

Compound Name[(3S,5S,8R,9S,10S,13S,14S,17S)-3-acetamido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-[bis(2-chloroethyl)amino]benzoate
PubChem CID10721907
Molecular FormulaC32H46Cl2N2O3
Molecular Weight577.64 g/mol
Exact Mass576.29
IUPAC Name[(3S,5S,8R,9S,10S,13S,14S,17S)-3-acetamido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-[bis(2-chloroethyl)amino]benzoate
SMILESCC(=O)N[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](OC(=O)c4ccc(N(CCCl)CCCl)cc4)CC[C@@H]32)C1
InChIInChI=1S/C32H46Cl2N2O3/c1-21(37)35-24-12-14-31(2)23(20-24)6-9-26-27-10-11-29(32(27,3)15-13-28(26)31)39-30(38)22-4-7-25(8-5-22)36(18-16-33)19-17-34/h4-5,7-8,23-24,26-29H,6,9-20H2,1-3H3,(H,35,37)/t23-,24-,26-,27-,28-,29-,31-,32-/m0/s1
InChIKeyOVMQYZOYRXEFLL-NZUJPQRWSA-N
XLogP7.04
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.64
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [(3S,5S,8R,9S,10S,13S,14S,17S)-3-acetamido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-[bis(2-chloroethyl)amino]benzoate with MolForge

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Related Compounds

[(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetamido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-[4-[bis(2-chloroethyl)amino]phenyl]acetate
CID 21121312
[(3S,5S,8S,9S,10R,13S,14R,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 163068965
[(3S,5S,8R,9S,10S,13S,14S,17S)-17-[bis(2-chloroethyl)carbamoyloxy]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate
CID 99575728
[(1S,3aS,3bS,5aR,10aR,10bS,12aR)-10a,12a-dimethyl-8-oxo-2,3,3a,3b,4,5,5a,6,7,10b,11,12-dodecahydro-1H-indeno[5,4-g][2]benzazepin-1-yl] 2-[4-[bis(2-chloroethyl)amino]phenoxy]acetate
CID 98516905
2-oxo-2-[[(10S,13R,14S,17S)-10,13,17-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]amino]acetic acid
CID 118905581
[(5S,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 11872176
[(5R,8R,9S,10R,13R,14R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl] benzoate
CID 11867727
[(5S,8S,9R,10S,13S,14R,17R)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] benzoate
CID 124867071
[(5S,8S,9R,10S,13S,14S,17S)-10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl] benzoate
CID 124905894
N-[(3R,10S,13S,16R,17E)-17-ethylidene-16-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl]acetamide
CID 147830950
[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-phosphonooxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N,N-bis(2-chloroethyl)carbamate
CID 99573514
[(3R,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1-methylpyridin-1-ium-4-yl)carbamoyloxy]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(1-methylpyridin-1-ium-4-yl)carbamate
CID 16655623

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,8R,9S,10S,13S,14S,17S)-3-acetamido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-[bis(2-chloroethyl)amino]benzoate?
The IUPAC name of [(3S,5S,8R,9S,10S,13S,14S,17S)-3-acetamido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-[bis(2-chloroethyl)amino]benzoate (CID 10721907) is [(3S,5S,8R,9S,10S,13S,14S,17S)-3-acetamido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-[bis(2-chloroethyl)amino]benzoate.
What is the SMILES notation for [(3S,5S,8R,9S,10S,13S,14S,17S)-3-acetamido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-[bis(2-chloroethyl)amino]benzoate?
The canonical SMILES for [(3S,5S,8R,9S,10S,13S,14S,17S)-3-acetamido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-[bis(2-chloroethyl)amino]benzoate is CC(=O)N[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](OC(=O)c4ccc(N(CCCl)CCCl)cc4)CC[C@@H]32)C1.
What is the InChIKey of [(3S,5S,8R,9S,10S,13S,14S,17S)-3-acetamido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-[bis(2-chloroethyl)amino]benzoate?
The InChIKey is OVMQYZOYRXEFLL-NZUJPQRWSA-N. The full InChI is InChI=1S/C32H46Cl2N2O3/c1-21(37)35-24-12-14-31(2)23(20-24)6-9-26-27-10-11-29(32(27,3)15-13-28(26)31)39-30(38)22-4-7-25(8-5-22)36(18-16-33)19-17-34/h4-5,7-8,23-24,26-29H,6,9-20H2,1-3H3,(H,35,37)/t23-,24-,26-,27-,28-,29-,31-,32-/m0/s1.
What are the key properties of [(3S,5S,8R,9S,10S,13S,14S,17S)-3-acetamido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-[bis(2-chloroethyl)amino]benzoate?
[(3S,5S,8R,9S,10S,13S,14S,17S)-3-acetamido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-[bis(2-chloroethyl)amino]benzoate has a molecular weight of 577.64 g/mol, XLogP of 7.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,8R,9S,10S,13S,14S,17S)-3-acetamido-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-[bis(2-chloroethyl)amino]benzoate is sourced from PubChem (CID 10721907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).