(8R,9S,10S,13S,14S,17R)-3-[butyl(dimethyl)silyl]oxy-17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-ol

C27H48O2Si — CID 90927718

About (8R,9S,10S,13S,14S,17R)-3-[butyl(dimethyl)silyl]oxy-17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-ol

(8R,9S,10S,13S,14S,17R)-3-[butyl(dimethyl)silyl]oxy-17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-ol (PubChem CID 90927718) has the molecular formula C27H48O2Si and a molecular weight of 432.77 g/mol. Its IUPAC name is (8R,9S,10S,13S,14S,17R)-3-[butyl(dimethyl)silyl]oxy-17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-ol.

Molecular Properties

• Compound Name: (8R,9S,10S,13S,14S,17R)-3-[butyl(dimethyl)silyl]oxy-17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-ol
• PubChem CID: 90927718
• Molecular Formula: C27H48O2Si
• Molecular Weight: 432.77 g/mol
• Exact Mass: 432.34
• IUPAC Name: (8R,9S,10S,13S,14S,17R)-3-[butyl(dimethyl)silyl]oxy-17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-ol
• SMILES: C=C[C@H]1C(O)C[C@H]2[C@@H]3CCC4CC(O[Si](C)(C)CCCC)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C27H48O2Si/c1-7-9-16-30(5,6)29-20-12-14-26(3)19(17-20)10-11-21-23(26)13-15-27(4)22(8-2)25(28)18-24(21)27/h8,19-25,28H,2,7,9-18H2,1,3-6H3/t19?,20?,21-,22+,23+,24+,25?,26+,27-/m1/s1
• InChIKey: SGHSOOKGRSSVCS-BCGXVJRFSA-N
• XLogP: 7.19
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.77
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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 (8R,9S,10S,13S,14S,17R)-3-[butyl(dimethyl)silyl]oxy-17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-ol?

The IUPAC name of (8R,9S,10S,13S,14S,17R)-3-[butyl(dimethyl)silyl]oxy-17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-ol (CID 90927718) is (8R,9S,10S,13S,14S,17R)-3-[butyl(dimethyl)silyl]oxy-17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-ol.

What is the SMILES notation for (8R,9S,10S,13S,14S,17R)-3-[butyl(dimethyl)silyl]oxy-17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-ol?

The canonical SMILES for (8R,9S,10S,13S,14S,17R)-3-[butyl(dimethyl)silyl]oxy-17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-ol is C=C[C@H]1C(O)C[C@H]2[C@@H]3CCC4CC(O[Si](C)(C)CCCC)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (8R,9S,10S,13S,14S,17R)-3-[butyl(dimethyl)silyl]oxy-17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-ol?

The InChIKey is SGHSOOKGRSSVCS-BCGXVJRFSA-N. The full InChI is InChI=1S/C27H48O2Si/c1-7-9-16-30(5,6)29-20-12-14-26(3)19(17-20)10-11-21-23(26)13-15-27(4)22(8-2)25(28)18-24(21)27/h8,19-25,28H,2,7,9-18H2,1,3-6H3/t19?,20?,21-,22+,23+,24+,25?,26+,27-/m1/s1.

What are the key properties of (8R,9S,10S,13S,14S,17R)-3-[butyl(dimethyl)silyl]oxy-17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-ol?

(8R,9S,10S,13S,14S,17R)-3-[butyl(dimethyl)silyl]oxy-17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-ol has a molecular weight of 432.77 g/mol, XLogP of 7.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,10S,13S,14S,17R)-3-[butyl(dimethyl)silyl]oxy-17-ethenyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-16-ol is sourced from PubChem (CID 90927718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).