[(3S,5S,6Z,8R,9S,10R,13S,14S,17R)-6-acetyloxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

C31H51NO4 — CID 125032469

IUPAC[(3S,5S,6Z,8R,9S,10R,13S,14S,17R)-6-acetyloxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O/N=C1/C[C@H]2[C@H](CC[C@@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)[C@@]2(C)CC[C@H](OC(C)=O)C[C@H]12
InChIInChI=1S/C31H51NO4/c1-19(2)9-8-10-20(3)25-11-12-26-24-18-29(32-36-22(5)34)28-17-23(35-21(4)33)13-15-31(28,7)27(24)14-16-30(25,26)6/h19-20,23-28H,8-18H2,1-7H3/b32-29-/t20-,23+,24-,25-,26+,27+,28-,30+,31-/m1/s1
InChIKeyXZLPTBXLHLBGFG-UFFPULOASA-N
MW501.75 g/mol
LogP7.57
Rot. Bonds7

About [(3S,5S,6Z,8R,9S,10R,13S,14S,17R)-6-acetyloxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate

[(3S,5S,6Z,8R,9S,10R,13S,14S,17R)-6-acetyloxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 125032469) has the molecular formula C31H51NO4 and a molecular weight of 501.75 g/mol. Its IUPAC name is [(3S,5S,6Z,8R,9S,10R,13S,14S,17R)-6-acetyloxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5S,6Z,8R,9S,10R,13S,14S,17R)-6-acetyloxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
PubChem CID125032469
Molecular FormulaC31H51NO4
Molecular Weight501.75 g/mol
Exact Mass501.38
IUPAC Name[(3S,5S,6Z,8R,9S,10R,13S,14S,17R)-6-acetyloxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O/N=C1/C[C@H]2[C@H](CC[C@@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)[C@@]2(C)CC[C@H](OC(C)=O)C[C@H]12
InChIInChI=1S/C31H51NO4/c1-19(2)9-8-10-20(3)25-11-12-26-24-18-29(32-36-22(5)34)28-17-23(35-21(4)33)13-15-31(28,7)27(24)14-16-30(25,26)6/h19-20,23-28H,8-18H2,1-7H3/b32-29-/t20-,23+,24-,25-,26+,27+,28-,30+,31-/m1/s1
InChIKeyXZLPTBXLHLBGFG-UFFPULOASA-N
XLogP7.57
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.75
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3S,5S,6Z,8R,9S,10R,13S,14S,17R)-6-acetyloxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(3S,5S,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 134922434
[(3S,5S,6Z,10R,13R,17R)-6-diazo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 135039684
[(3S,5S,6S,8R,9R,10R,13S,14R,17S)-6-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-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 124914346
[(3S,5S,6R,8S,9S,10R,13R,14S,17R)-6-acetyloxy-10,13-dimethyl-17-[(2S)-6-methylheptan-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 99574650
[6-[hydroxy(oxido)amino]-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163126245
[(3S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-6-nitro-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11868240
[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-6-nitro-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99565236
[(3S,5S,6Z,8R,9R,10R,13R,14S,17S)-5-hydroxy-6-hydroxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11944709
[(3S,5R,8S,9S,10R,13R,14S,17R)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 9496825
[(3S,5R,8R,9R,10R,13R,14R,17R)-5-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 11944566
[(3S,10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 6427285
[(10R,13R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 167169582

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,6Z,8R,9S,10R,13S,14S,17R)-6-acetyloxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,5S,6Z,8R,9S,10R,13S,14S,17R)-6-acetyloxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate (CID 125032469) is [(3S,5S,6Z,8R,9S,10R,13S,14S,17R)-6-acetyloxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,5S,6Z,8R,9S,10R,13S,14S,17R)-6-acetyloxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,5S,6Z,8R,9S,10R,13S,14S,17R)-6-acetyloxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O/N=C1/C[C@H]2[C@H](CC[C@@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)[C@@]2(C)CC[C@H](OC(C)=O)C[C@H]12.
What is the InChIKey of [(3S,5S,6Z,8R,9S,10R,13S,14S,17R)-6-acetyloxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is XZLPTBXLHLBGFG-UFFPULOASA-N. The full InChI is InChI=1S/C31H51NO4/c1-19(2)9-8-10-20(3)25-11-12-26-24-18-29(32-36-22(5)34)28-17-23(35-21(4)33)13-15-31(28,7)27(24)14-16-30(25,26)6/h19-20,23-28H,8-18H2,1-7H3/b32-29-/t20-,23+,24-,25-,26+,27+,28-,30+,31-/m1/s1.
What are the key properties of [(3S,5S,6Z,8R,9S,10R,13S,14S,17R)-6-acetyloxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate?
[(3S,5S,6Z,8R,9S,10R,13S,14S,17R)-6-acetyloxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 501.75 g/mol, XLogP of 7.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,6Z,8R,9S,10R,13S,14S,17R)-6-acetyloxyimino-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 125032469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).