methyl (4S)-4-[(3R,5S,7S,10S,13R,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-trimethylsilyloxypentanoate

C34H66O5Si3 — CID 91749336

About methyl (4S)-4-[(3R,5S,7S,10S,13R,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-trimethylsilyloxypentanoate

methyl (4S)-4-[(3R,5S,7S,10S,13R,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-trimethylsilyloxypentanoate (PubChem CID 91749336) has the molecular formula C34H66O5Si3 and a molecular weight of 639.16 g/mol. Its IUPAC name is methyl (4S)-4-[(3R,5S,7S,10S,13R,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-trimethylsilyloxypentanoate.

Molecular Properties

• Compound Name: methyl (4S)-4-[(3R,5S,7S,10S,13R,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-trimethylsilyloxypentanoate
• PubChem CID: 91749336
• Molecular Formula: C34H66O5Si3
• Molecular Weight: 639.16 g/mol
• Exact Mass: 638.42
• IUPAC Name: methyl (4S)-4-[(3R,5S,7S,10S,13R,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-trimethylsilyloxypentanoate
• SMILES: COC(=O)CC(O[Si](C)(C)C)[C@@H](C)[C@H]1CCC2C3C(O[Si](C)(C)C)C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C34H66O5Si3/c1-23(29(22-31(35)36-4)38-41(8,9)10)26-14-15-27-32-28(17-19-34(26,27)3)33(2)18-16-25(37-40(5,6)7)20-24(33)21-30(32)39-42(11,12)13/h23-30,32H,14-22H2,1-13H3/t23-,24-,25+,26+,27?,28?,29?,30?,32?,33-,34+/m0/s1
• InChIKey: OOEXXJOZTNHRHH-HGAWWAALSA-N
• XLogP: 9.11
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.16
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[(3R,5S,7S,10S,13R,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-trimethylsilyloxypentanoate?

The IUPAC name of methyl (4S)-4-[(3R,5S,7S,10S,13R,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-trimethylsilyloxypentanoate (CID 91749336) is methyl (4S)-4-[(3R,5S,7S,10S,13R,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-trimethylsilyloxypentanoate.

What is the SMILES notation for methyl (4S)-4-[(3R,5S,7S,10S,13R,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-trimethylsilyloxypentanoate?

The canonical SMILES for methyl (4S)-4-[(3R,5S,7S,10S,13R,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-trimethylsilyloxypentanoate is COC(=O)CC(O[Si](C)(C)C)[C@@H](C)[C@H]1CCC2C3C(O[Si](C)(C)C)C[C@@H]4C[C@H](O[Si](C)(C)C)CC[C@]4(C)C3CC[C@@]21C.

What is the InChIKey of methyl (4S)-4-[(3R,5S,7S,10S,13R,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-trimethylsilyloxypentanoate?

The InChIKey is OOEXXJOZTNHRHH-HGAWWAALSA-N. The full InChI is InChI=1S/C34H66O5Si3/c1-23(29(22-31(35)36-4)38-41(8,9)10)26-14-15-27-32-28(17-19-34(26,27)3)33(2)18-16-25(37-40(5,6)7)20-24(33)21-30(32)39-42(11,12)13/h23-30,32H,14-22H2,1-13H3/t23-,24-,25+,26+,27?,28?,29?,30?,32?,33-,34+/m0/s1.

What are the key properties of methyl (4S)-4-[(3R,5S,7S,10S,13R,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-trimethylsilyloxypentanoate?

methyl (4S)-4-[(3R,5S,7S,10S,13R,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-trimethylsilyloxypentanoate has a molecular weight of 639.16 g/mol, XLogP of 9.11, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-4-[(3R,5S,7S,10S,13R,17R)-10,13-dimethyl-3,7-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-trimethylsilyloxypentanoate is sourced from PubChem (CID 91749336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).