(9S,10R,13S,14S)-13-(1-dimethylsilyloxy-2,2,3-trimethylbutyl)-10-methyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one

C27H44O2Si — CID 173319826

About (9S,10R,13S,14S)-13-(1-dimethylsilyloxy-2,2,3-trimethylbutyl)-10-methyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one

(9S,10R,13S,14S)-13-(1-dimethylsilyloxy-2,2,3-trimethylbutyl)-10-methyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one (PubChem CID 173319826) has the molecular formula C27H44O2Si and a molecular weight of 428.73 g/mol. Its IUPAC name is (9S,10R,13S,14S)-13-(1-dimethylsilyloxy-2,2,3-trimethylbutyl)-10-methyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (9S,10R,13S,14S)-13-(1-dimethylsilyloxy-2,2,3-trimethylbutyl)-10-methyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
• PubChem CID: 173319826
• Molecular Formula: C27H44O2Si
• Molecular Weight: 428.73 g/mol
• Exact Mass: 428.31
• IUPAC Name: (9S,10R,13S,14S)-13-(1-dimethylsilyloxy-2,2,3-trimethylbutyl)-10-methyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one
• SMILES: CC(C)C(C)(C)C(O[SiH](C)C)[C@]12CC[C@H]3C(=CC=C4CCCC[C@@]43C)[C@@H]1CCC2=O
• InChI: InChI=1S/C27H44O2Si/c1-18(2)25(3,4)24(29-30(6)7)27-17-15-21-20(22(27)13-14-23(27)28)12-11-19-10-8-9-16-26(19,21)5/h11-12,18,21-22,24,30H,8-10,13-17H2,1-7H3/t21-,22-,24?,26-,27+/m0/s1
• InChIKey: JQDCHLUIFIKUQC-OHEGCTSYSA-N
• XLogP: 6.86
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.73
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9S,10R,13S,14S)-13-(1-dimethylsilyloxy-2,2,3-trimethylbutyl)-10-methyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?

The IUPAC name of (9S,10R,13S,14S)-13-(1-dimethylsilyloxy-2,2,3-trimethylbutyl)-10-methyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one (CID 173319826) is (9S,10R,13S,14S)-13-(1-dimethylsilyloxy-2,2,3-trimethylbutyl)-10-methyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one.

What is the SMILES notation for (9S,10R,13S,14S)-13-(1-dimethylsilyloxy-2,2,3-trimethylbutyl)-10-methyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?

The canonical SMILES for (9S,10R,13S,14S)-13-(1-dimethylsilyloxy-2,2,3-trimethylbutyl)-10-methyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one is CC(C)C(C)(C)C(O[SiH](C)C)[C@]12CC[C@H]3C(=CC=C4CCCC[C@@]43C)[C@@H]1CCC2=O.

What is the InChIKey of (9S,10R,13S,14S)-13-(1-dimethylsilyloxy-2,2,3-trimethylbutyl)-10-methyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?

The InChIKey is JQDCHLUIFIKUQC-OHEGCTSYSA-N. The full InChI is InChI=1S/C27H44O2Si/c1-18(2)25(3,4)24(29-30(6)7)27-17-15-21-20(22(27)13-14-23(27)28)12-11-19-10-8-9-16-26(19,21)5/h11-12,18,21-22,24,30H,8-10,13-17H2,1-7H3/t21-,22-,24?,26-,27+/m0/s1.

What are the key properties of (9S,10R,13S,14S)-13-(1-dimethylsilyloxy-2,2,3-trimethylbutyl)-10-methyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one?

(9S,10R,13S,14S)-13-(1-dimethylsilyloxy-2,2,3-trimethylbutyl)-10-methyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 428.73 g/mol, XLogP of 6.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,10R,13S,14S)-13-(1-dimethylsilyloxy-2,2,3-trimethylbutyl)-10-methyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 173319826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).