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

C34H64O5Si3 — CID 91750786

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

methyl 4-[(5R,7R,10R,12S,13R,17R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 91750786) has the molecular formula C34H64O5Si3 and a molecular weight of 637.14 g/mol. Its IUPAC name is methyl 4-[(5R,7R,10R,12S,13R,17R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: methyl 4-[(5R,7R,10R,12S,13R,17R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 91750786
• Molecular Formula: C34H64O5Si3
• Molecular Weight: 637.14 g/mol
• Exact Mass: 636.41
• IUPAC Name: methyl 4-[(5R,7R,10R,12S,13R,17R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: COC(=O)CCC(C)[C@H]1CCC2C3C(O[Si](C)(C)C)C[C@@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)C3C[C@H](O[Si](C)(C)C)[C@@]21C
• InChI: InChI=1S/C34H64O5Si3/c1-23(14-17-31(35)36-4)26-15-16-27-32-28(22-30(34(26,27)3)39-42(11,12)13)33(2)19-18-25(37-40(5,6)7)20-24(33)21-29(32)38-41(8,9)10/h20,23-24,26-30,32H,14-19,21-22H2,1-13H3/t23?,24-,26+,27?,28?,29?,30-,32?,33-,34+/m0/s1
• InChIKey: NNVFYLODZQPGHC-FXPAJKEGSA-N
• XLogP: 9.24
• 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	637.14
LogP ≤ 5	9.24
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 4-[(5R,7R,10R,12S,13R,17R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of methyl 4-[(5R,7R,10R,12S,13R,17R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 91750786) is methyl 4-[(5R,7R,10R,12S,13R,17R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

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

The canonical SMILES for methyl 4-[(5R,7R,10R,12S,13R,17R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is COC(=O)CCC(C)[C@H]1CCC2C3C(O[Si](C)(C)C)C[C@@H]4C=C(O[Si](C)(C)C)CC[C@]4(C)C3C[C@H](O[Si](C)(C)C)[C@@]21C.

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

The InChIKey is NNVFYLODZQPGHC-FXPAJKEGSA-N. The full InChI is InChI=1S/C34H64O5Si3/c1-23(14-17-31(35)36-4)26-15-16-27-32-28(22-30(34(26,27)3)39-42(11,12)13)33(2)19-18-25(37-40(5,6)7)20-24(33)21-29(32)38-41(8,9)10/h20,23-24,26-30,32H,14-19,21-22H2,1-13H3/t23?,24-,26+,27?,28?,29?,30-,32?,33-,34+/m0/s1.

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

methyl 4-[(5R,7R,10R,12S,13R,17R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 637.14 g/mol, XLogP of 9.24, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(5R,7R,10R,12S,13R,17R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 91750786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).