methyl 2-[2-[(8R,9S,13S,14S,16R,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]ethyl]-8-(oxan-2-yloxy)octanoate

C41H68O6Si — CID 10842308

About methyl 2-[2-[(8R,9S,13S,14S,16R,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]ethyl]-8-(oxan-2-yloxy)octanoate

methyl 2-[2-[(8R,9S,13S,14S,16R,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]ethyl]-8-(oxan-2-yloxy)octanoate (PubChem CID 10842308) has the molecular formula C41H68O6Si and a molecular weight of 685.07 g/mol. Its IUPAC name is methyl 2-[2-[(8R,9S,13S,14S,16R,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]ethyl]-8-(oxan-2-yloxy)octanoate.

Molecular Properties

• Compound Name: methyl 2-[2-[(8R,9S,13S,14S,16R,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]ethyl]-8-(oxan-2-yloxy)octanoate
• PubChem CID: 10842308
• Molecular Formula: C41H68O6Si
• Molecular Weight: 685.07 g/mol
• Exact Mass: 684.48
• IUPAC Name: methyl 2-[2-[(8R,9S,13S,14S,16R,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]ethyl]-8-(oxan-2-yloxy)octanoate
• SMILES: COC(=O)C(CCCCCCOC1CCCCO1)CC[C@@H]1C[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]2(C)[C@H]1O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C41H68O6Si/c1-40(2,3)48(7,8)47-38-31(18-17-29(39(42)44-6)15-11-9-10-13-25-45-37-16-12-14-26-46-37)28-36-35-21-19-30-27-32(43-5)20-22-33(30)34(35)23-24-41(36,38)4/h20,22,27,29,31,34-38H,9-19,21,23-26,28H2,1-8H3/t29?,31-,34-,35-,36+,37?,38+,41+/m1/s1
• InChIKey: CYRGAMPABKJVDN-XPWKUWEASA-N
• XLogP: 10.23
• TPSA: 63.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.07
LogP ≤ 5	10.23
H-Bond Donors ≤ 5	0
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 methyl 2-[2-[(8R,9S,13S,14S,16R,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]ethyl]-8-(oxan-2-yloxy)octanoate?

The IUPAC name of methyl 2-[2-[(8R,9S,13S,14S,16R,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]ethyl]-8-(oxan-2-yloxy)octanoate (CID 10842308) is methyl 2-[2-[(8R,9S,13S,14S,16R,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]ethyl]-8-(oxan-2-yloxy)octanoate.

What is the SMILES notation for methyl 2-[2-[(8R,9S,13S,14S,16R,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]ethyl]-8-(oxan-2-yloxy)octanoate?

The canonical SMILES for methyl 2-[2-[(8R,9S,13S,14S,16R,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]ethyl]-8-(oxan-2-yloxy)octanoate is COC(=O)C(CCCCCCOC1CCCCO1)CC[C@@H]1C[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]2(C)[C@H]1O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl 2-[2-[(8R,9S,13S,14S,16R,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]ethyl]-8-(oxan-2-yloxy)octanoate?

The InChIKey is CYRGAMPABKJVDN-XPWKUWEASA-N. The full InChI is InChI=1S/C41H68O6Si/c1-40(2,3)48(7,8)47-38-31(18-17-29(39(42)44-6)15-11-9-10-13-25-45-37-16-12-14-26-46-37)28-36-35-21-19-30-27-32(43-5)20-22-33(30)34(35)23-24-41(36,38)4/h20,22,27,29,31,34-38H,9-19,21,23-26,28H2,1-8H3/t29?,31-,34-,35-,36+,37?,38+,41+/m1/s1.

What are the key properties of methyl 2-[2-[(8R,9S,13S,14S,16R,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]ethyl]-8-(oxan-2-yloxy)octanoate?

methyl 2-[2-[(8R,9S,13S,14S,16R,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]ethyl]-8-(oxan-2-yloxy)octanoate has a molecular weight of 685.07 g/mol, XLogP of 10.23, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[(8R,9S,13S,14S,16R,17S)-17-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-yl]ethyl]-8-(oxan-2-yloxy)octanoate is sourced from PubChem (CID 10842308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).