ethyl 2-acetyl-5-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1,3-dihydroindene-2-carboxylate

C32H38O5 — CID 46237838

IUPACethyl 2-acetyl-5-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(C(C)=O)Cc2ccc([C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)cc2C1
InChIInChI=1S/C32H38O5/c1-4-37-29(35)31(19(2)33)17-21-5-7-23(15-22(21)18-31)32(36)14-12-28-27-9-6-20-16-24(34)8-10-25(20)26(27)11-13-30(28,32)3/h5,7-8,10,15-16,26-28,34,36H,4,6,9,11-14,17-18H2,1-3H3/t26-,27-,28+,30+,31?,32-/m1/s1
InChIKeyMHEQZALMUWNYOD-RECUOTGHSA-N
MW502.65 g/mol
LogP5.37
Rot. Bonds4

About ethyl 2-acetyl-5-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1,3-dihydroindene-2-carboxylate

ethyl 2-acetyl-5-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1,3-dihydroindene-2-carboxylate (PubChem CID 46237838) has the molecular formula C32H38O5 and a molecular weight of 502.65 g/mol. Its IUPAC name is ethyl 2-acetyl-5-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1,3-dihydroindene-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetyl-5-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1,3-dihydroindene-2-carboxylate
PubChem CID46237838
Molecular FormulaC32H38O5
Molecular Weight502.65 g/mol
Exact Mass502.27
IUPAC Nameethyl 2-acetyl-5-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1,3-dihydroindene-2-carboxylate
SMILESCCOC(=O)C1(C(C)=O)Cc2ccc([C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)cc2C1
InChIInChI=1S/C32H38O5/c1-4-37-29(35)31(19(2)33)17-21-5-7-23(15-22(21)18-31)32(36)14-12-28-27-9-6-20-16-24(34)8-10-25(20)26(27)11-13-30(28,32)3/h5,7-8,10,15-16,26-28,34,36H,4,6,9,11-14,17-18H2,1-3H3/t26-,27-,28+,30+,31?,32-/m1/s1
InChIKeyMHEQZALMUWNYOD-RECUOTGHSA-N
XLogP5.37
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.65
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 2-acetyl-5-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1,3-dihydroindene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetyl-5-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1,3-dihydroindene-2-carboxylate?
The IUPAC name of ethyl 2-acetyl-5-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1,3-dihydroindene-2-carboxylate (CID 46237838) is ethyl 2-acetyl-5-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1,3-dihydroindene-2-carboxylate.
What is the SMILES notation for ethyl 2-acetyl-5-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1,3-dihydroindene-2-carboxylate?
The canonical SMILES for ethyl 2-acetyl-5-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1,3-dihydroindene-2-carboxylate is CCOC(=O)C1(C(C)=O)Cc2ccc([C@]3(O)CC[C@H]4[C@@H]5CCc6cc(O)ccc6[C@H]5CC[C@@]43C)cc2C1.
What is the InChIKey of ethyl 2-acetyl-5-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1,3-dihydroindene-2-carboxylate?
The InChIKey is MHEQZALMUWNYOD-RECUOTGHSA-N. The full InChI is InChI=1S/C32H38O5/c1-4-37-29(35)31(19(2)33)17-21-5-7-23(15-22(21)18-31)32(36)14-12-28-27-9-6-20-16-24(34)8-10-25(20)26(27)11-13-30(28,32)3/h5,7-8,10,15-16,26-28,34,36H,4,6,9,11-14,17-18H2,1-3H3/t26-,27-,28+,30+,31?,32-/m1/s1.
What are the key properties of ethyl 2-acetyl-5-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1,3-dihydroindene-2-carboxylate?
ethyl 2-acetyl-5-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1,3-dihydroindene-2-carboxylate has a molecular weight of 502.65 g/mol, XLogP of 5.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-5-[(8R,9S,13S,14S,17S)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-1,3-dihydroindene-2-carboxylate is sourced from PubChem (CID 46237838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).