(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol

C27H44O2Si — CID 154269174

About (1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol

(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol (PubChem CID 154269174) has the molecular formula C27H44O2Si and a molecular weight of 428.73 g/mol. Its IUPAC name is (1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol.

Molecular Properties

• Compound Name: (1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
• PubChem CID: 154269174
• Molecular Formula: C27H44O2Si
• Molecular Weight: 428.73 g/mol
• Exact Mass: 428.31
• IUPAC Name: (1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol
• SMILES: CC(C)(C)[Si](C)(C)OC[C@@H](O)C1=CC[C@H]2C3=CC=C4CCCC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C27H44O2Si/c1-25(2,3)30(6,7)29-18-24(28)23-14-13-21-20-12-11-19-10-8-9-16-26(19,4)22(20)15-17-27(21,23)5/h11-12,14,21-22,24,28H,8-10,13,15-18H2,1-7H3/t21-,22-,24+,26-,27-/m0/s1
• InChIKey: GNRLXJIJULMSKF-DJXHULFLSA-N
• XLogP: 7.18
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.73
LogP ≤ 5	7.18
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 (1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol?

The IUPAC name of (1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol (CID 154269174) is (1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol.

What is the SMILES notation for (1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol?

The canonical SMILES for (1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol is CC(C)(C)[Si](C)(C)OC[C@@H](O)C1=CC[C@H]2C3=CC=C4CCCC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol?

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

What are the key properties of (1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol?

(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol has a molecular weight of 428.73 g/mol, XLogP of 7.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanol is sourced from PubChem (CID 154269174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).