(8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-16,16-bis[7-(oxan-2-yloxy)heptyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol

C48H82O6Si — CID 11585850

About (8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-16,16-bis[7-(oxan-2-yloxy)heptyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol

(8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-16,16-bis[7-(oxan-2-yloxy)heptyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol (PubChem CID 11585850) has the molecular formula C48H82O6Si and a molecular weight of 783.26 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-16,16-bis[7-(oxan-2-yloxy)heptyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

• Compound Name: (8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-16,16-bis[7-(oxan-2-yloxy)heptyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol
• PubChem CID: 11585850
• Molecular Formula: C48H82O6Si
• Molecular Weight: 783.26 g/mol
• Exact Mass: 782.59
• IUPAC Name: (8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-16,16-bis[7-(oxan-2-yloxy)heptyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol
• SMILES: CC(C)(C)[Si](C)(C)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC(CCCCCCCOC1CCCCO1)(CCCCCCCOC1CCCCO1)[C@@H]2O
• InChI: InChI=1S/C48H82O6Si/c1-46(2,3)55(5,6)54-38-24-26-39-37(35-38)23-25-41-40(39)27-30-47(4)42(41)36-48(45(47)49,28-15-9-7-11-17-31-50-43-21-13-19-33-52-43)29-16-10-8-12-18-32-51-44-22-14-20-34-53-44/h24,26,35,40-45,49H,7-23,25,27-34,36H2,1-6H3/t40-,41-,42+,43?,44?,45-,47+,48?/m1/s1
• InChIKey: KOZWCGJBTNWABI-PHGSUREMSA-N
• XLogP: 12.65
• TPSA: 66.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.26
LogP ≤ 5	12.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-16,16-bis[7-(oxan-2-yloxy)heptyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol?

The IUPAC name of (8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-16,16-bis[7-(oxan-2-yloxy)heptyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol (CID 11585850) is (8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-16,16-bis[7-(oxan-2-yloxy)heptyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol.

What is the SMILES notation for (8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-16,16-bis[7-(oxan-2-yloxy)heptyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol?

The canonical SMILES for (8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-16,16-bis[7-(oxan-2-yloxy)heptyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol is CC(C)(C)[Si](C)(C)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC(CCCCCCCOC1CCCCO1)(CCCCCCCOC1CCCCO1)[C@@H]2O.

What is the InChIKey of (8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-16,16-bis[7-(oxan-2-yloxy)heptyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol?

The InChIKey is KOZWCGJBTNWABI-PHGSUREMSA-N. The full InChI is InChI=1S/C48H82O6Si/c1-46(2,3)55(5,6)54-38-24-26-39-37(35-38)23-25-41-40(39)27-30-47(4)42(41)36-48(45(47)49,28-15-9-7-11-17-31-50-43-21-13-19-33-52-43)29-16-10-8-12-18-32-51-44-22-14-20-34-53-44/h24,26,35,40-45,49H,7-23,25,27-34,36H2,1-6H3/t40-,41-,42+,43?,44?,45-,47+,48?/m1/s1.

What are the key properties of (8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-16,16-bis[7-(oxan-2-yloxy)heptyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol?

(8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-16,16-bis[7-(oxan-2-yloxy)heptyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 783.26 g/mol, XLogP of 12.65, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-16,16-bis[7-(oxan-2-yloxy)heptyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 11585850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).