(10S,13S,17S)-10,13-dimethyl-17-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

C22H38O2Si — CID 6427757

About (10S,13S,17S)-10,13-dimethyl-17-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one

(10S,13S,17S)-10,13-dimethyl-17-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 6427757) has the molecular formula C22H38O2Si and a molecular weight of 362.63 g/mol. Its IUPAC name is (10S,13S,17S)-10,13-dimethyl-17-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (10S,13S,17S)-10,13-dimethyl-17-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 6427757
• Molecular Formula: C22H38O2Si
• Molecular Weight: 362.63 g/mol
• Exact Mass: 362.26
• IUPAC Name: (10S,13S,17S)-10,13-dimethyl-17-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
• SMILES: C[C@]12CCC(=O)CC1CCC1C2CC[C@@]2(C)C1CC[C@@H]2O[Si](C)(C)C
• InChI: InChI=1S/C22H38O2Si/c1-21-12-10-16(23)14-15(21)6-7-17-18-8-9-20(24-25(3,4)5)22(18,2)13-11-19(17)21/h15,17-20H,6-14H2,1-5H3/t15?,17?,18?,19?,20-,21-,22-/m0/s1
• InChIKey: YNHGEJGZDSFBFR-LIDONVJSSA-N
• XLogP: 5.82
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	362.63
LogP ≤ 5	5.82
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 (10S,13S,17S)-10,13-dimethyl-17-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (10S,13S,17S)-10,13-dimethyl-17-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one (CID 6427757) is (10S,13S,17S)-10,13-dimethyl-17-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (10S,13S,17S)-10,13-dimethyl-17-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (10S,13S,17S)-10,13-dimethyl-17-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is C[C@]12CCC(=O)CC1CCC1C2CC[C@@]2(C)C1CC[C@@H]2O[Si](C)(C)C.

What is the InChIKey of (10S,13S,17S)-10,13-dimethyl-17-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is YNHGEJGZDSFBFR-LIDONVJSSA-N. The full InChI is InChI=1S/C22H38O2Si/c1-21-12-10-16(23)14-15(21)6-7-17-18-8-9-20(24-25(3,4)5)22(18,2)13-11-19(17)21/h15,17-20H,6-14H2,1-5H3/t15?,17?,18?,19?,20-,21-,22-/m0/s1.

What are the key properties of (10S,13S,17S)-10,13-dimethyl-17-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one?

(10S,13S,17S)-10,13-dimethyl-17-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 362.63 g/mol, XLogP of 5.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,13S,17S)-10,13-dimethyl-17-trimethylsilyloxy-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 6427757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).