(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol

C29H54O2Si — CID 158234417

About (2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol

(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol (PubChem CID 158234417) has the molecular formula C29H54O2Si and a molecular weight of 462.84 g/mol. Its IUPAC name is (2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol.

Molecular Properties

• Compound Name: (2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol
• PubChem CID: 158234417
• Molecular Formula: C29H54O2Si
• Molecular Weight: 462.84 g/mol
• Exact Mass: 462.39
• IUPAC Name: (2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol
• SMILES: CC[C@H]1[C@@H](O[Si](C)(C)C)[C@@H]2[C@H](C[C@H](C)[C@]3(C)[C@@H]([C@H](C)CO)CC[C@@H]23)[C@@]2(C)CC[C@@H](C)C[C@@H]12
• InChI: InChI=1S/C29H54O2Si/c1-10-21-24-15-18(2)13-14-28(24,5)25-16-20(4)29(6)22(19(3)17-30)11-12-23(29)26(25)27(21)31-32(7,8)9/h18-27,30H,10-17H2,1-9H3/t18-,19-,20+,21-,22-,23+,24+,25+,26+,27-,28+,29-/m1/s1
• InChIKey: PNTIQFWGIBPRCB-QTINIPSFSA-N
• XLogP: 7.62
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.84
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	1
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 (2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol?

The IUPAC name of (2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol (CID 158234417) is (2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol.

What is the SMILES notation for (2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol?

The canonical SMILES for (2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol is CC[C@H]1[C@@H](O[Si](C)(C)C)[C@@H]2[C@H](C[C@H](C)[C@]3(C)[C@@H]([C@H](C)CO)CC[C@@H]23)[C@@]2(C)CC[C@@H](C)C[C@@H]12.

What is the InChIKey of (2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol?

The InChIKey is PNTIQFWGIBPRCB-QTINIPSFSA-N. The full InChI is InChI=1S/C29H54O2Si/c1-10-21-24-15-18(2)13-14-28(24,5)25-16-20(4)29(6)22(19(3)17-30)11-12-23(29)26(25)27(21)31-32(7,8)9/h18-27,30H,10-17H2,1-9H3/t18-,19-,20+,21-,22-,23+,24+,25+,26+,27-,28+,29-/m1/s1.

What are the key properties of (2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol?

(2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol has a molecular weight of 462.84 g/mol, XLogP of 7.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3R,5S,6R,7R,8R,9S,10S,12S,13R,14S,17R)-6-ethyl-3,10,12,13-tetramethyl-7-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol is sourced from PubChem (CID 158234417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).