(3S,8S,9S,10R,13S,14S,15R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-methylheptan-2-yl]-15-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-one

C41H74O4Si2 — CID 14238079

IUPAC(3S,8S,9S,10R,13S,14S,15R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-methylheptan-2-yl]-15-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-one
SMILESCC(C)[C@@H](CCO[Si](C)(C)C(C)(C)C)CC[C@@H](C)C1=C[C@@H](O)[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIInChI=1S/C41H74O4Si2/c1-27(2)29(21-23-44-46(12,13)38(4,5)6)17-16-28(3)33-25-34(42)36-32-19-18-30-24-31(45-47(14,15)39(7,8)9)20-22-40(30,10)37(32)35(43)26-41(33,36)11/h18,25,27-29,31-32,34,36-37,42H,16-17,19-24,26H2,1-15H3/t28-,29-,31+,32+,34-,36-,37-,40+,41-/m1/s1
InChIKeyFAFXDWBSPZVGEA-KSEQQEELSA-N
MW687.21 g/mol
LogP11.13
Rot. Bonds11

About (3S,8S,9S,10R,13S,14S,15R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-methylheptan-2-yl]-15-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-one

(3S,8S,9S,10R,13S,14S,15R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-methylheptan-2-yl]-15-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-one (PubChem CID 14238079) has the molecular formula C41H74O4Si2 and a molecular weight of 687.21 g/mol. Its IUPAC name is (3S,8S,9S,10R,13S,14S,15R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-methylheptan-2-yl]-15-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-one.

Molecular Properties

Compound Name(3S,8S,9S,10R,13S,14S,15R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-methylheptan-2-yl]-15-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-one
PubChem CID14238079
Molecular FormulaC41H74O4Si2
Molecular Weight687.21 g/mol
Exact Mass686.51
IUPAC Name(3S,8S,9S,10R,13S,14S,15R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-methylheptan-2-yl]-15-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-one
SMILESCC(C)[C@@H](CCO[Si](C)(C)C(C)(C)C)CC[C@@H](C)C1=C[C@@H](O)[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
InChIInChI=1S/C41H74O4Si2/c1-27(2)29(21-23-44-46(12,13)38(4,5)6)17-16-28(3)33-25-34(42)36-32-19-18-30-24-31(45-47(14,15)39(7,8)9)20-22-40(30,10)37(32)35(43)26-41(33,36)11/h18,25,27-29,31-32,34,36-37,42H,16-17,19-24,26H2,1-15H3/t28-,29-,31+,32+,34-,36-,37-,40+,41-/m1/s1
InChIKeyFAFXDWBSPZVGEA-KSEQQEELSA-N
XLogP11.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.21
LogP ≤ 511.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,8S,9S,10R,13S,14S,15R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-methylheptan-2-yl]-15-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-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 (3S,8S,9S,10R,13S,14S,15R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-methylheptan-2-yl]-15-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-one?
The IUPAC name of (3S,8S,9S,10R,13S,14S,15R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-methylheptan-2-yl]-15-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-one (CID 14238079) is (3S,8S,9S,10R,13S,14S,15R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-methylheptan-2-yl]-15-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-one.
What is the SMILES notation for (3S,8S,9S,10R,13S,14S,15R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-methylheptan-2-yl]-15-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-one?
The canonical SMILES for (3S,8S,9S,10R,13S,14S,15R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-methylheptan-2-yl]-15-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-one is CC(C)[C@@H](CCO[Si](C)(C)C(C)(C)C)CC[C@@H](C)C1=C[C@@H](O)[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3C(=O)C[C@]12C.
What is the InChIKey of (3S,8S,9S,10R,13S,14S,15R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-methylheptan-2-yl]-15-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-one?
The InChIKey is FAFXDWBSPZVGEA-KSEQQEELSA-N. The full InChI is InChI=1S/C41H74O4Si2/c1-27(2)29(21-23-44-46(12,13)38(4,5)6)17-16-28(3)33-25-34(42)36-32-19-18-30-24-31(45-47(14,15)39(7,8)9)20-22-40(30,10)37(32)35(43)26-41(33,36)11/h18,25,27-29,31-32,34,36-37,42H,16-17,19-24,26H2,1-15H3/t28-,29-,31+,32+,34-,36-,37-,40+,41-/m1/s1.
What are the key properties of (3S,8S,9S,10R,13S,14S,15R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-methylheptan-2-yl]-15-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-one?
(3S,8S,9S,10R,13S,14S,15R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-methylheptan-2-yl]-15-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-one has a molecular weight of 687.21 g/mol, XLogP of 11.13, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10R,13S,14S,15R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[(2R,5R)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-methylheptan-2-yl]-15-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,12,14,15-decahydrocyclopenta[a]phenanthren-11-one is sourced from PubChem (CID 14238079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).