(8R,9R,10S,13S,14S)-17-[tert-butyl(dimethyl)silyl]oxy-7-[3-(3-hydroxyphenyl)propyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

C34H54O3Si — CID 70127187

IUPAC(8R,9R,10S,13S,14S)-17-[tert-butyl(dimethyl)silyl]oxy-7-[3-(3-hydroxyphenyl)propyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)(C)[Si](C)(C)OC1CC[C@H]2[C@@H]3C(CCCc4cccc(O)c4)CC4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C34H54O3Si/c1-32(2,3)38(6,7)37-30-15-14-28-31-24(12-8-10-23-11-9-13-26(35)20-23)21-25-22-27(36)16-18-33(25,4)29(31)17-19-34(28,30)5/h9,11,13,20,24-25,28-31,35H,8,10,12,14-19,21-22H2,1-7H3/t24?,25?,28-,29+,30?,31-,33-,34-/m0/s1
InChIKeyUNOXEEPWCPBMQM-JISXKTDESA-N
MW538.89 g/mol
LogP8.94
Rot. Bonds6

About (8R,9R,10S,13S,14S)-17-[tert-butyl(dimethyl)silyl]oxy-7-[3-(3-hydroxyphenyl)propyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

(8R,9R,10S,13S,14S)-17-[tert-butyl(dimethyl)silyl]oxy-7-[3-(3-hydroxyphenyl)propyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 70127187) has the molecular formula C34H54O3Si and a molecular weight of 538.89 g/mol. Its IUPAC name is (8R,9R,10S,13S,14S)-17-[tert-butyl(dimethyl)silyl]oxy-7-[3-(3-hydroxyphenyl)propyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9R,10S,13S,14S)-17-[tert-butyl(dimethyl)silyl]oxy-7-[3-(3-hydroxyphenyl)propyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
PubChem CID70127187
Molecular FormulaC34H54O3Si
Molecular Weight538.89 g/mol
Exact Mass538.38
IUPAC Name(8R,9R,10S,13S,14S)-17-[tert-butyl(dimethyl)silyl]oxy-7-[3-(3-hydroxyphenyl)propyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SMILESCC(C)(C)[Si](C)(C)OC1CC[C@H]2[C@@H]3C(CCCc4cccc(O)c4)CC4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C
InChIInChI=1S/C34H54O3Si/c1-32(2,3)38(6,7)37-30-15-14-28-31-24(12-8-10-23-11-9-13-26(35)20-23)21-25-22-27(36)16-18-33(25,4)29(31)17-19-34(28,30)5/h9,11,13,20,24-25,28-31,35H,8,10,12,14-19,21-22H2,1-7H3/t24?,25?,28-,29+,30?,31-,33-,34-/m0/s1
InChIKeyUNOXEEPWCPBMQM-JISXKTDESA-N
XLogP8.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.89
LogP ≤ 58.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8R,9R,10S,13S,14S)-17-[tert-butyl(dimethyl)silyl]oxy-7-[3-(3-hydroxyphenyl)propyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one 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 (8R,9R,10S,13S,14S)-17-[tert-butyl(dimethyl)silyl]oxy-7-[3-(3-hydroxyphenyl)propyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9R,10S,13S,14S)-17-[tert-butyl(dimethyl)silyl]oxy-7-[3-(3-hydroxyphenyl)propyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (CID 70127187) is (8R,9R,10S,13S,14S)-17-[tert-butyl(dimethyl)silyl]oxy-7-[3-(3-hydroxyphenyl)propyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9R,10S,13S,14S)-17-[tert-butyl(dimethyl)silyl]oxy-7-[3-(3-hydroxyphenyl)propyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9R,10S,13S,14S)-17-[tert-butyl(dimethyl)silyl]oxy-7-[3-(3-hydroxyphenyl)propyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is CC(C)(C)[Si](C)(C)OC1CC[C@H]2[C@@H]3C(CCCc4cccc(O)c4)CC4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C.
What is the InChIKey of (8R,9R,10S,13S,14S)-17-[tert-butyl(dimethyl)silyl]oxy-7-[3-(3-hydroxyphenyl)propyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is UNOXEEPWCPBMQM-JISXKTDESA-N. The full InChI is InChI=1S/C34H54O3Si/c1-32(2,3)38(6,7)37-30-15-14-28-31-24(12-8-10-23-11-9-13-26(35)20-23)21-25-22-27(36)16-18-33(25,4)29(31)17-19-34(28,30)5/h9,11,13,20,24-25,28-31,35H,8,10,12,14-19,21-22H2,1-7H3/t24?,25?,28-,29+,30?,31-,33-,34-/m0/s1.
What are the key properties of (8R,9R,10S,13S,14S)-17-[tert-butyl(dimethyl)silyl]oxy-7-[3-(3-hydroxyphenyl)propyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?
(8R,9R,10S,13S,14S)-17-[tert-butyl(dimethyl)silyl]oxy-7-[3-(3-hydroxyphenyl)propyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 538.89 g/mol, XLogP of 8.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R,10S,13S,14S)-17-[tert-butyl(dimethyl)silyl]oxy-7-[3-(3-hydroxyphenyl)propyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70127187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).