(8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-16,16-bis[10-(oxan-2-yloxy)decyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol

C54H94O6Si — CID 11513474

About (8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-16,16-bis[10-(oxan-2-yloxy)decyl]-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[10-(oxan-2-yloxy)decyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol (PubChem CID 11513474) has the molecular formula C54H94O6Si and a molecular weight of 867.43 g/mol. Its IUPAC name is (8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-16,16-bis[10-(oxan-2-yloxy)decyl]-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[10-(oxan-2-yloxy)decyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol
• PubChem CID: 11513474
• Molecular Formula: C54H94O6Si
• Molecular Weight: 867.43 g/mol
• Exact Mass: 866.68
• IUPAC Name: (8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-16,16-bis[10-(oxan-2-yloxy)decyl]-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(CCCCCCCCCCOC1CCCCO1)(CCCCCCCCCCOC1CCCCO1)[C@@H]2O
• InChI: InChI=1S/C54H94O6Si/c1-52(2,3)61(5,6)60-44-30-32-45-43(41-44)29-31-47-46(45)33-36-53(4)48(47)42-54(51(53)55,34-21-15-11-7-9-13-17-23-37-56-49-27-19-25-39-58-49)35-22-16-12-8-10-14-18-24-38-57-50-28-20-26-40-59-50/h30,32,41,46-51,55H,7-29,31,33-40,42H2,1-6H3/t46-,47-,48+,49?,50?,51-,53+,54?/m1/s1
• InChIKey: CATKSCHJPUOWER-UPWUVBKDSA-N
• XLogP: 14.99
• TPSA: 66.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 26
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.43
LogP ≤ 5	14.99
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[10-(oxan-2-yloxy)decyl]-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[10-(oxan-2-yloxy)decyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol (CID 11513474) is (8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-16,16-bis[10-(oxan-2-yloxy)decyl]-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[10-(oxan-2-yloxy)decyl]-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[10-(oxan-2-yloxy)decyl]-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(CCCCCCCCCCOC1CCCCO1)(CCCCCCCCCCOC1CCCCO1)[C@@H]2O.

What is the InChIKey of (8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-16,16-bis[10-(oxan-2-yloxy)decyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol?

The InChIKey is CATKSCHJPUOWER-UPWUVBKDSA-N. The full InChI is InChI=1S/C54H94O6Si/c1-52(2,3)61(5,6)60-44-30-32-45-43(41-44)29-31-47-46(45)33-36-53(4)48(47)42-54(51(53)55,34-21-15-11-7-9-13-17-23-37-56-49-27-19-25-39-58-49)35-22-16-12-8-10-14-18-24-38-57-50-28-20-26-40-59-50/h30,32,41,46-51,55H,7-29,31,33-40,42H2,1-6H3/t46-,47-,48+,49?,50?,51-,53+,54?/m1/s1.

What are the key properties of (8R,9S,13S,14S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-16,16-bis[10-(oxan-2-yloxy)decyl]-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[10-(oxan-2-yloxy)decyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 867.43 g/mol, XLogP of 14.99, 26 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[10-(oxan-2-yloxy)decyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 11513474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).