[(7R,8R,9S,10R,13S,14S,17S)-7-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

C31H52O4Si — CID 57126443

IUPAC[(7R,8R,9S,10R,13S,14S,17S)-7-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@H]2[C@@H]3[C@H](CCCCCO[Si](C)(C)C(C)(C)C)CC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C31H52O4Si/c1-21(32)35-28-15-14-27-29-22(11-9-8-10-18-34-36(6,7)30(2,3)4)19-23-20-24(33)12-13-25(23)26(29)16-17-31(27,28)5/h20,22,25-29H,8-19H2,1-7H3/t22-,25+,26-,27+,28+,29-,31+/m1/s1
InChIKeyMPVFFDPHZRAVIB-KNWYFYQDSA-N
MW516.84 g/mol
LogP7.87
Rot. Bonds8

About [(7R,8R,9S,10R,13S,14S,17S)-7-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

[(7R,8R,9S,10R,13S,14S,17S)-7-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 57126443) has the molecular formula C31H52O4Si and a molecular weight of 516.84 g/mol. Its IUPAC name is [(7R,8R,9S,10R,13S,14S,17S)-7-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(7R,8R,9S,10R,13S,14S,17S)-7-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
PubChem CID57126443
Molecular FormulaC31H52O4Si
Molecular Weight516.84 g/mol
Exact Mass516.36
IUPAC Name[(7R,8R,9S,10R,13S,14S,17S)-7-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@H]2[C@@H]3[C@H](CCCCCO[Si](C)(C)C(C)(C)C)CC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C
InChIInChI=1S/C31H52O4Si/c1-21(32)35-28-15-14-27-29-22(11-9-8-10-18-34-36(6,7)30(2,3)4)19-23-20-24(33)12-13-25(23)26(29)16-17-31(27,28)5/h20,22,25-29H,8-19H2,1-7H3/t22-,25+,26-,27+,28+,29-,31+/m1/s1
InChIKeyMPVFFDPHZRAVIB-KNWYFYQDSA-N
XLogP7.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.84
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(7R,8R,9S,10R,13S,14S,17S)-7-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate 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 [(7R,8R,9S,10R,13S,14S,17S)-7-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(7R,8R,9S,10R,13S,14S,17S)-7-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (CID 57126443) is [(7R,8R,9S,10R,13S,14S,17S)-7-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(7R,8R,9S,10R,13S,14S,17S)-7-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(7R,8R,9S,10R,13S,14S,17S)-7-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@H]1CC[C@H]2[C@@H]3[C@H](CCCCCO[Si](C)(C)C(C)(C)C)CC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C.
What is the InChIKey of [(7R,8R,9S,10R,13S,14S,17S)-7-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is MPVFFDPHZRAVIB-KNWYFYQDSA-N. The full InChI is InChI=1S/C31H52O4Si/c1-21(32)35-28-15-14-27-29-22(11-9-8-10-18-34-36(6,7)30(2,3)4)19-23-20-24(33)12-13-25(23)26(29)16-17-31(27,28)5/h20,22,25-29H,8-19H2,1-7H3/t22-,25+,26-,27+,28+,29-,31+/m1/s1.
What are the key properties of [(7R,8R,9S,10R,13S,14S,17S)-7-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
[(7R,8R,9S,10R,13S,14S,17S)-7-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 516.84 g/mol, XLogP of 7.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R,8R,9S,10R,13S,14S,17S)-7-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 57126443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).