(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-trimethylsilyloxy-17-(1-trimethylsilyloxyethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol

C27H50O3Si2 — CID 91738711

About (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-trimethylsilyloxy-17-(1-trimethylsilyloxyethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol

(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-trimethylsilyloxy-17-(1-trimethylsilyloxyethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 91738711) has the molecular formula C27H50O3Si2 and a molecular weight of 478.87 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-trimethylsilyloxy-17-(1-trimethylsilyloxyethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

• Compound Name: (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-trimethylsilyloxy-17-(1-trimethylsilyloxyethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
• PubChem CID: 91738711
• Molecular Formula: C27H50O3Si2
• Molecular Weight: 478.87 g/mol
• Exact Mass: 478.33
• IUPAC Name: (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-trimethylsilyloxy-17-(1-trimethylsilyloxyethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
• SMILES: CC(O[Si](C)(C)C)[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C
• InChI: InChI=1S/C27H50O3Si2/c1-19(29-31(4,5)6)27(28)17-14-24-22-11-10-20-18-21(30-32(7,8)9)12-15-25(20,2)23(22)13-16-26(24,27)3/h10,19,21-24,28H,11-18H2,1-9H3/t19?,21-,22+,23-,24-,25-,26-,27+/m0/s1
• InChIKey: JKUJPHNVUQLZHQ-DJEPOOCWSA-N
• XLogP: 7.14
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.87
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-trimethylsilyloxy-17-(1-trimethylsilyloxyethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?

The IUPAC name of (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-trimethylsilyloxy-17-(1-trimethylsilyloxyethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol (CID 91738711) is (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-trimethylsilyloxy-17-(1-trimethylsilyloxyethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol.

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

The canonical SMILES for (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-trimethylsilyloxy-17-(1-trimethylsilyloxyethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol is CC(O[Si](C)(C)C)[C@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O[Si](C)(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C.

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

The InChIKey is JKUJPHNVUQLZHQ-DJEPOOCWSA-N. The full InChI is InChI=1S/C27H50O3Si2/c1-19(29-31(4,5)6)27(28)17-14-24-22-11-10-20-18-21(30-32(7,8)9)12-15-25(20,2)23(22)13-16-26(24,27)3/h10,19,21-24,28H,11-18H2,1-9H3/t19?,21-,22+,23-,24-,25-,26-,27+/m0/s1.

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

(3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-trimethylsilyloxy-17-(1-trimethylsilyloxyethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 478.87 g/mol, XLogP of 7.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-trimethylsilyloxy-17-(1-trimethylsilyloxyethyl)-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 91738711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).