(8S,9S,10R,11S,13S,14S)-10,13-dimethyl-17-propanoyl-11-trimethylsilyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one

C25H36O3Si — CID 10573746

IUPAC(8S,9S,10R,11S,13S,14S)-10,13-dimethyl-17-propanoyl-11-trimethylsilyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
SMILESCCC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C)C[C@]12C
InChIInChI=1S/C25H36O3Si/c1-7-21(27)20-11-10-19-18-9-8-16-14-17(26)12-13-24(16,2)23(18)22(15-25(19,20)3)28-29(4,5)6/h11-14,18-19,22-23H,7-10,15H2,1-6H3/t18-,19-,22-,23+,24-,25-/m0/s1
InChIKeySHKWOQSWOVLSIL-RQDINUAWSA-N
MW412.65 g/mol
LogP5.64
Rot. Bonds4

About (8S,9S,10R,11S,13S,14S)-10,13-dimethyl-17-propanoyl-11-trimethylsilyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one

(8S,9S,10R,11S,13S,14S)-10,13-dimethyl-17-propanoyl-11-trimethylsilyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 10573746) has the molecular formula C25H36O3Si and a molecular weight of 412.65 g/mol. Its IUPAC name is (8S,9S,10R,11S,13S,14S)-10,13-dimethyl-17-propanoyl-11-trimethylsilyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,11S,13S,14S)-10,13-dimethyl-17-propanoyl-11-trimethylsilyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID10573746
Molecular FormulaC25H36O3Si
Molecular Weight412.65 g/mol
Exact Mass412.24
IUPAC Name(8S,9S,10R,11S,13S,14S)-10,13-dimethyl-17-propanoyl-11-trimethylsilyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
SMILESCCC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C)C[C@]12C
InChIInChI=1S/C25H36O3Si/c1-7-21(27)20-11-10-19-18-9-8-16-14-17(26)12-13-24(16,2)23(18)22(15-25(19,20)3)28-29(4,5)6/h11-14,18-19,22-23H,7-10,15H2,1-6H3/t18-,19-,22-,23+,24-,25-/m0/s1
InChIKeySHKWOQSWOVLSIL-RQDINUAWSA-N
XLogP5.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.65
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (8S,9S,10R,11S,13S,14S)-10,13-dimethyl-17-propanoyl-11-trimethylsilyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,11S,13S,14S)-10,13-dimethyl-17-propanoyl-11-trimethylsilyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,11S,13S,14S)-10,13-dimethyl-17-propanoyl-11-trimethylsilyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one (CID 10573746) is (8S,9S,10R,11S,13S,14S)-10,13-dimethyl-17-propanoyl-11-trimethylsilyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,11S,13S,14S)-10,13-dimethyl-17-propanoyl-11-trimethylsilyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,11S,13S,14S)-10,13-dimethyl-17-propanoyl-11-trimethylsilyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one is CCC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O[Si](C)(C)C)C[C@]12C.
What is the InChIKey of (8S,9S,10R,11S,13S,14S)-10,13-dimethyl-17-propanoyl-11-trimethylsilyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is SHKWOQSWOVLSIL-RQDINUAWSA-N. The full InChI is InChI=1S/C25H36O3Si/c1-7-21(27)20-11-10-19-18-9-8-16-14-17(26)12-13-24(16,2)23(18)22(15-25(19,20)3)28-29(4,5)6/h11-14,18-19,22-23H,7-10,15H2,1-6H3/t18-,19-,22-,23+,24-,25-/m0/s1.
What are the key properties of (8S,9S,10R,11S,13S,14S)-10,13-dimethyl-17-propanoyl-11-trimethylsilyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one?
(8S,9S,10R,11S,13S,14S)-10,13-dimethyl-17-propanoyl-11-trimethylsilyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 412.65 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,11S,13S,14S)-10,13-dimethyl-17-propanoyl-11-trimethylsilyloxy-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 10573746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).