(8R,9S,13S,14S)-3-[tert-butyl(diphenyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C34H40O2Si — CID 169258940

IUPAC(8R,9S,13S,14S)-3-[tert-butyl(diphenyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCC(C)(C)[Si](Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H40O2Si/c1-33(2,3)37(26-11-7-5-8-12-26,27-13-9-6-10-14-27)36-25-16-18-28-24(23-25)15-17-30-29(28)21-22-34(4)31(30)19-20-32(34)35/h5-14,16,18,23,29-31H,15,17,19-22H2,1-4H3/t29-,30-,31+,34+/m1/s1
InChIKeyDUNVUMRMLYPXHJ-XDUPDYOVSA-N
MW508.78 g/mol
LogP7.05
Rot. Bonds4

About (8R,9S,13S,14S)-3-[tert-butyl(diphenyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8R,9S,13S,14S)-3-[tert-butyl(diphenyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 169258940) has the molecular formula C34H40O2Si and a molecular weight of 508.78 g/mol. Its IUPAC name is (8R,9S,13S,14S)-3-[tert-butyl(diphenyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(8R,9S,13S,14S)-3-[tert-butyl(diphenyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
PubChem CID169258940
Molecular FormulaC34H40O2Si
Molecular Weight508.78 g/mol
Exact Mass508.28
IUPAC Name(8R,9S,13S,14S)-3-[tert-butyl(diphenyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILESCC(C)(C)[Si](Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H40O2Si/c1-33(2,3)37(26-11-7-5-8-12-26,27-13-9-6-10-14-27)36-25-16-18-28-24(23-25)15-17-30-29(28)21-22-34(4)31(30)19-20-32(34)35/h5-14,16,18,23,29-31H,15,17,19-22H2,1-4H3/t29-,30-,31+,34+/m1/s1
InChIKeyDUNVUMRMLYPXHJ-XDUPDYOVSA-N
XLogP7.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.78
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (8R,9S,13S,14S)-3-[tert-butyl(diphenyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S)-3-[tert-butyl(diphenyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The IUPAC name of (8R,9S,13S,14S)-3-[tert-butyl(diphenyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 169258940) is (8R,9S,13S,14S)-3-[tert-butyl(diphenyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (8R,9S,13S,14S)-3-[tert-butyl(diphenyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The canonical SMILES for (8R,9S,13S,14S)-3-[tert-butyl(diphenyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is CC(C)(C)[Si](Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12)(c1ccccc1)c1ccccc1.
What is the InChIKey of (8R,9S,13S,14S)-3-[tert-butyl(diphenyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
The InChIKey is DUNVUMRMLYPXHJ-XDUPDYOVSA-N. The full InChI is InChI=1S/C34H40O2Si/c1-33(2,3)37(26-11-7-5-8-12-26,27-13-9-6-10-14-27)36-25-16-18-28-24(23-25)15-17-30-29(28)21-22-34(4)31(30)19-20-32(34)35/h5-14,16,18,23,29-31H,15,17,19-22H2,1-4H3/t29-,30-,31+,34+/m1/s1.
What are the key properties of (8R,9S,13S,14S)-3-[tert-butyl(diphenyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?
(8R,9S,13S,14S)-3-[tert-butyl(diphenyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 508.78 g/mol, XLogP of 7.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S)-3-[tert-butyl(diphenyl)silyl]oxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 169258940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).