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

C24H40N2O3 — CID 125029674

IUPAC[(3R,5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-17-[(1R)-1-[methyl(nitroso)amino]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]4CC[C@H]([C@@H](C)N(C)N=O)[C@]4(C)CC[C@H]32)C1
InChIInChI=1S/C24H40N2O3/c1-15(26(5)25-28)20-8-9-21-19-7-6-17-14-18(29-16(2)27)10-12-23(17,3)22(19)11-13-24(20,21)4/h15,17-22H,6-14H2,1-5H3/t15-,17+,18-,19+,20-,21-,22-,23+,24+/m1/s1
InChIKeyOSEUSDPKNGVSLT-WRSKVCGASA-N
MW404.60 g/mol
LogP5.58
Rot. Bonds4

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

[(3R,5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-17-[(1R)-1-[methyl(nitroso)amino]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 125029674) has the molecular formula C24H40N2O3 and a molecular weight of 404.60 g/mol. Its IUPAC name is [(3R,5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-17-[(1R)-1-[methyl(nitroso)amino]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-17-[(1R)-1-[methyl(nitroso)amino]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID125029674
Molecular FormulaC24H40N2O3
Molecular Weight404.60 g/mol
Exact Mass404.30
IUPAC Name[(3R,5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-17-[(1R)-1-[methyl(nitroso)amino]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]4CC[C@H]([C@@H](C)N(C)N=O)[C@]4(C)CC[C@H]32)C1
InChIInChI=1S/C24H40N2O3/c1-15(26(5)25-28)20-8-9-21-19-7-6-17-14-18(29-16(2)27)10-12-23(17,3)22(19)11-13-24(20,21)4/h15,17-22H,6-14H2,1-5H3/t15-,17+,18-,19+,20-,21-,22-,23+,24+/m1/s1
InChIKeyOSEUSDPKNGVSLT-WRSKVCGASA-N
XLogP5.58
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Related Compounds

[(3R,5S,8S,9R,10S,13S,14S,17R)-17-[(1S)-1-aminoethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125029827
[17-(1-acetamidoethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 162922681
[(3S,5S,8R,9S,10S,13S,14S,17R)-10,13-dimethyl-17-[(E,2S)-5-methylhex-3-en-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163188260
[(3R,5S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163081386
(4R)-4-[(3S,5R,8R,10S,13R)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 155454665
[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 135056239
[(3S,5S,8S,9R,10S,13R,14R,17S)-17-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124897456
methyl (4S)-4-[(3R,5R,8R,9R,10S,13S,14R,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 125030331
[(8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-7-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 70183191
[(3S,5S,8S,9R,10S,13S,14R,17S)-17-[(E)-N-hydroxy-C-methylcarbonimidoyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11944035
[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6,6,6-trifluoro-5-hydroxyhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11260005
[(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 162928945

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-17-[(1R)-1-[methyl(nitroso)amino]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3R,5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-17-[(1R)-1-[methyl(nitroso)amino]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 125029674) is [(3R,5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-17-[(1R)-1-[methyl(nitroso)amino]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3R,5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-17-[(1R)-1-[methyl(nitroso)amino]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3R,5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-17-[(1R)-1-[methyl(nitroso)amino]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]4CC[C@H]([C@@H](C)N(C)N=O)[C@]4(C)CC[C@H]32)C1.
What is the InChIKey of [(3R,5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-17-[(1R)-1-[methyl(nitroso)amino]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is OSEUSDPKNGVSLT-WRSKVCGASA-N. The full InChI is InChI=1S/C24H40N2O3/c1-15(26(5)25-28)20-8-9-21-19-7-6-17-14-18(29-16(2)27)10-12-23(17,3)22(19)11-13-24(20,21)4/h15,17-22H,6-14H2,1-5H3/t15-,17+,18-,19+,20-,21-,22-,23+,24+/m1/s1.
What are the key properties of [(3R,5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-17-[(1R)-1-[methyl(nitroso)amino]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3R,5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-17-[(1R)-1-[methyl(nitroso)amino]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 404.60 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,8R,9R,10S,13R,14R,17S)-10,13-dimethyl-17-[(1R)-1-[methyl(nitroso)amino]ethyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 125029674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).