[(3R,8R,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-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

C38H48O3 — CID 124897907

IUPAC[(3R,8R,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-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
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@]2(C)CCC(c3ccccc3)(c3ccccc3)O2)C1
InChIInChI=1S/C38H48O3/c1-26(39)40-30-19-21-35(2)29(25-30)15-16-31-32-17-18-34(36(32,3)22-20-33(31)35)37(4)23-24-38(41-37,27-11-7-5-8-12-27)28-13-9-6-10-14-28/h5-15,30-34H,16-25H2,1-4H3/t30-,31-,32+,33-,34+,35+,36+,37+/m1/s1
InChIKeyXDLGHSSBPPLKGN-OMWUWDSKSA-N
MW552.80 g/mol
LogP9.01
Rot. Bonds4

About [(3R,8R,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-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

[(3R,8R,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-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 (PubChem CID 124897907) has the molecular formula C38H48O3 and a molecular weight of 552.80 g/mol. Its IUPAC name is [(3R,8R,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-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.

Molecular Properties

Compound Name[(3R,8R,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-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
PubChem CID124897907
Molecular FormulaC38H48O3
Molecular Weight552.80 g/mol
Exact Mass552.36
IUPAC Name[(3R,8R,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-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
SMILESCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@]2(C)CCC(c3ccccc3)(c3ccccc3)O2)C1
InChIInChI=1S/C38H48O3/c1-26(39)40-30-19-21-35(2)29(25-30)15-16-31-32-17-18-34(36(32,3)22-20-33(31)35)37(4)23-24-38(41-37,27-11-7-5-8-12-27)28-13-9-6-10-14-28/h5-15,30-34H,16-25H2,1-4H3/t30-,31-,32+,33-,34+,35+,36+,37+/m1/s1
InChIKeyXDLGHSSBPPLKGN-OMWUWDSKSA-N
XLogP9.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.80
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3R,8R,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-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 with MolForge

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Related Compounds

[(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
(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
[(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
[(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
[10,13-dimethyl-17-(2-methyl-5-oxofuran-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163108243
[(3S,8S,9R,10R,13R,14R,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] benzoate
CID 124897789
[(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
[(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
(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(3R,8R,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-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?
The IUPAC name of [(3R,8R,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-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 124897907) is [(3R,8R,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-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.
What is the SMILES notation for [(3R,8R,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-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?
The canonical SMILES for [(3R,8R,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-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 is CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@@]2(C)[C@H]3CC[C@@H]2[C@]2(C)CCC(c3ccccc3)(c3ccccc3)O2)C1.
What is the InChIKey of [(3R,8R,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-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?
The InChIKey is XDLGHSSBPPLKGN-OMWUWDSKSA-N. The full InChI is InChI=1S/C38H48O3/c1-26(39)40-30-19-21-35(2)29(25-30)15-16-31-32-17-18-34(36(32,3)22-20-33(31)35)37(4)23-24-38(41-37,27-11-7-5-8-12-27)28-13-9-6-10-14-28/h5-15,30-34H,16-25H2,1-4H3/t30-,31-,32+,33-,34+,35+,36+,37+/m1/s1.
What are the key properties of [(3R,8R,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-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?
[(3R,8R,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-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 has a molecular weight of 552.80 g/mol, XLogP of 9.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,8R,9R,10R,13S,14S,17S)-10,13-dimethyl-17-[(2S)-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 is sourced from PubChem (CID 124897907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).