(7R,11S,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-7,11,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

C26H42O2Si — CID 59257807

About (7R,11S,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-7,11,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol

(7R,11S,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-7,11,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 59257807) has the molecular formula C26H42O2Si and a molecular weight of 414.71 g/mol. Its IUPAC name is (7R,11S,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-7,11,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

• Compound Name: (7R,11S,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-7,11,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
• PubChem CID: 59257807
• Molecular Formula: C26H42O2Si
• Molecular Weight: 414.71 g/mol
• Exact Mass: 414.30
• IUPAC Name: (7R,11S,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-7,11,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
• SMILES: CC1Cc2cc(O[Si](C)(C)C(C)(C)C)ccc2C2C1C1CC[C@H](O)[C@@]1(C)C[C@@H]2C
• InChI: InChI=1S/C26H42O2Si/c1-16-13-18-14-19(28-29(7,8)25(3,4)5)9-10-20(18)23-17(2)15-26(6)21(24(16)23)11-12-22(26)27/h9-10,14,16-17,21-24,27H,11-13,15H2,1-8H3/t16?,17-,21?,22-,23?,24?,26-/m0/s1
• InChIKey: KTNNVKGAFYXNLC-AYTUXHSUSA-N
• XLogP: 6.78
• TPSA: 29.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.71
LogP ≤ 5	6.78
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 (7R,11S,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-7,11,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?

The IUPAC name of (7R,11S,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-7,11,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol (CID 59257807) is (7R,11S,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-7,11,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol.

What is the SMILES notation for (7R,11S,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-7,11,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?

The canonical SMILES for (7R,11S,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-7,11,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is CC1Cc2cc(O[Si](C)(C)C(C)(C)C)ccc2C2C1C1CC[C@H](O)[C@@]1(C)C[C@@H]2C.

What is the InChIKey of (7R,11S,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-7,11,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?

The InChIKey is KTNNVKGAFYXNLC-AYTUXHSUSA-N. The full InChI is InChI=1S/C26H42O2Si/c1-16-13-18-14-19(28-29(7,8)25(3,4)5)9-10-20(18)23-17(2)15-26(6)21(24(16)23)11-12-22(26)27/h9-10,14,16-17,21-24,27H,11-13,15H2,1-8H3/t16?,17-,21?,22-,23?,24?,26-/m0/s1.

What are the key properties of (7R,11S,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-7,11,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol?

(7R,11S,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-7,11,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 414.71 g/mol, XLogP of 6.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,11S,13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-7,11,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 59257807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).