[(3R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-phenylpyrazol-3-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C30H38N2O2 — CID 99572254

IUPAC[(3R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-phenylpyrazol-3-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](c5ccnn5-c5ccccc5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C30H38N2O2/c1-20(33)34-23-13-16-29(2)21(19-23)9-10-24-25-11-12-27(30(25,3)17-14-26(24)29)28-15-18-31-32(28)22-7-5-4-6-8-22/h4-9,15,18,23-27H,10-14,16-17,19H2,1-3H3/t23-,24+,25+,26+,27-,29+,30+/m1/s1
InChIKeyJDTBPYJXTXCPSS-SCLWUFJISA-N
MW458.65 g/mol
LogP6.85
Rot. Bonds3

About [(3R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-phenylpyrazol-3-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-phenylpyrazol-3-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 99572254) has the molecular formula C30H38N2O2 and a molecular weight of 458.65 g/mol. Its IUPAC name is [(3R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-phenylpyrazol-3-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-phenylpyrazol-3-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID99572254
Molecular FormulaC30H38N2O2
Molecular Weight458.65 g/mol
Exact Mass458.29
IUPAC Name[(3R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-phenylpyrazol-3-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](c5ccnn5-c5ccccc5)[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C30H38N2O2/c1-20(33)34-23-13-16-29(2)21(19-23)9-10-24-25-11-12-27(30(25,3)17-14-26(24)29)28-15-18-31-32(28)22-7-5-4-6-8-22/h4-9,15,18,23-27H,10-14,16-17,19H2,1-3H3/t23-,24+,25+,26+,27-,29+,30+/m1/s1
InChIKeyJDTBPYJXTXCPSS-SCLWUFJISA-N
XLogP6.85
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.65
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-phenylpyrazol-3-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-17-phenoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99572891
[(3S,8S,9S,10R,13S,14R,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 163335533
[(3S,8S,9R,10R,13S,14R,17S)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] benzoate
CID 124746044
(3R,8R,9R,10R,13S,14R,17R)-3-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-17-carboxylic acid
CID 124757666
[(8S,12R,15S)-8,12-dimethyl-6-oxapentacyclo[9.8.0.02,8.05,7.012,17]nonadec-17-en-15-yl] acetate
CID 143189896
[10,13-dimethyl-17-(4-phenyl-1,3-thiazol-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 500136
[(3S,8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14320349
[(10R,13S)-17-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 154522879
[(3S,8R,9S,10R,13R,14S,17S)-17-acetyloxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 91873443
(10,13,17-trimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl) acetate
CID 13275729
[(3S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-17-pyridin-2-ylsulfanyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 10502511
[(3S,8R,9R,10R,13S,14R,17R)-10,13-dimethyl-17-[(2R)-2-methyl-5,5-diphenyloxolan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124899874

Frequently Asked Questions

What is the IUPAC name of [(3R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-phenylpyrazol-3-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-phenylpyrazol-3-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 99572254) is [(3R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-phenylpyrazol-3-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-phenylpyrazol-3-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-phenylpyrazol-3-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H](c5ccnn5-c5ccccc5)[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of [(3R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-phenylpyrazol-3-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is JDTBPYJXTXCPSS-SCLWUFJISA-N. The full InChI is InChI=1S/C30H38N2O2/c1-20(33)34-23-13-16-29(2)21(19-23)9-10-24-25-11-12-27(30(25,3)17-14-26(24)29)28-15-18-31-32(28)22-7-5-4-6-8-22/h4-9,15,18,23-27H,10-14,16-17,19H2,1-3H3/t23-,24+,25+,26+,27-,29+,30+/m1/s1.
What are the key properties of [(3R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-phenylpyrazol-3-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-phenylpyrazol-3-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 458.65 g/mol, XLogP of 6.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,8S,9S,10R,13S,14S,17S)-10,13-dimethyl-17-(2-phenylpyrazol-3-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 99572254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).