6-[(8R,9S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]hexanoic acid

C33H52O4Si — CID 69105240

About 6-[(8R,9S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]hexanoic acid

6-[(8R,9S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]hexanoic acid (PubChem CID 69105240) has the molecular formula C33H52O4Si and a molecular weight of 540.86 g/mol. Its IUPAC name is 6-[(8R,9S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[(8R,9S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]hexanoic acid
• PubChem CID: 69105240
• Molecular Formula: C33H52O4Si
• Molecular Weight: 540.86 g/mol
• Exact Mass: 540.36
• IUPAC Name: 6-[(8R,9S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]hexanoic acid
• SMILES: C=C[C@@]12CCc3cc(OC)ccc3[C@H]1[C@@H](CCCCCC(=O)O)C[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]12
• InChI: InChI=1S/C33H52O4Si/c1-9-33-20-19-23-21-25(36-6)15-16-26(23)30(33)24(13-11-10-12-14-29(34)35)22-32(5)27(33)17-18-28(32)37-38(7,8)31(2,3)4/h9,15-16,21,24,27-28,30H,1,10-14,17-20,22H2,2-8H3,(H,34,35)/t24-,27+,28-,30+,32-,33-/m0/s1
• InChIKey: HQTXOLOCHPUEFY-VQUCGHEBSA-N
• XLogP: 8.76
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.86
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(8R,9S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]hexanoic acid?

The IUPAC name of 6-[(8R,9S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]hexanoic acid (CID 69105240) is 6-[(8R,9S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]hexanoic acid.

What is the SMILES notation for 6-[(8R,9S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]hexanoic acid?

The canonical SMILES for 6-[(8R,9S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]hexanoic acid is C=C[C@@]12CCc3cc(OC)ccc3[C@H]1[C@@H](CCCCCC(=O)O)C[C@]1(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@H]12.

What is the InChIKey of 6-[(8R,9S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]hexanoic acid?

The InChIKey is HQTXOLOCHPUEFY-VQUCGHEBSA-N. The full InChI is InChI=1S/C33H52O4Si/c1-9-33-20-19-23-21-25(36-6)15-16-26(23)30(33)24(13-11-10-12-14-29(34)35)22-32(5)27(33)17-18-28(32)37-38(7,8)31(2,3)4/h9,15-16,21,24,27-28,30H,1,10-14,17-20,22H2,2-8H3,(H,34,35)/t24-,27+,28-,30+,32-,33-/m0/s1.

What are the key properties of 6-[(8R,9S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]hexanoic acid?

6-[(8R,9S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]hexanoic acid has a molecular weight of 540.86 g/mol, XLogP of 8.76, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(8R,9S,11S,13S,14S,17S)-17-[tert-butyl(dimethyl)silyl]oxy-8-ethenyl-3-methoxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-11-yl]hexanoic acid is sourced from PubChem (CID 69105240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).