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

C34H66O5Si3 — CID 91750753

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

methyl 4-[(3S,4R,5S,7R,10R,13R,17R)-10,13-dimethyl-3,4,7-tris(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 91750753) has the molecular formula C34H66O5Si3 and a molecular weight of 639.16 g/mol. Its IUPAC name is methyl 4-[(3S,4R,5S,7R,10R,13R,17R)-10,13-dimethyl-3,4,7-tris(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: methyl 4-[(3S,4R,5S,7R,10R,13R,17R)-10,13-dimethyl-3,4,7-tris(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 91750753
• Molecular Formula: C34H66O5Si3
• Molecular Weight: 639.16 g/mol
• Exact Mass: 638.42
• IUPAC Name: methyl 4-[(3S,4R,5S,7R,10R,13R,17R)-10,13-dimethyl-3,4,7-tris(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: COC(=O)CCC(C)[C@H]1CCC2C3C(O[Si](C)(C)C)C[C@@H]4[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C34H66O5Si3/c1-23(14-17-30(35)36-4)24-15-16-25-31-26(18-20-33(24,25)2)34(3)21-19-28(37-40(5,6)7)32(39-42(11,12)13)27(34)22-29(31)38-41(8,9)10/h23-29,31-32H,14-22H2,1-13H3/t23?,24-,25?,26?,27-,28+,29?,31?,32-,33-,34-/m1/s1
• InChIKey: XLJGJNLLTFGMTL-WVAZCJNPSA-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 4-[(3S,4R,5S,7R,10R,13R,17R)-10,13-dimethyl-3,4,7-tris(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of methyl 4-[(3S,4R,5S,7R,10R,13R,17R)-10,13-dimethyl-3,4,7-tris(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 91750753) is methyl 4-[(3S,4R,5S,7R,10R,13R,17R)-10,13-dimethyl-3,4,7-tris(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

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

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

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

The InChIKey is XLJGJNLLTFGMTL-WVAZCJNPSA-N. The full InChI is InChI=1S/C34H66O5Si3/c1-23(14-17-30(35)36-4)24-15-16-25-31-26(18-20-33(24,25)2)34(3)21-19-28(37-40(5,6)7)32(39-42(11,12)13)27(34)22-29(31)38-41(8,9)10/h23-29,31-32H,14-22H2,1-13H3/t23?,24-,25?,26?,27-,28+,29?,31?,32-,33-,34-/m1/s1.

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

methyl 4-[(3S,4R,5S,7R,10R,13R,17R)-10,13-dimethyl-3,4,7-tris(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate 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 4-[(3S,4R,5S,7R,10R,13R,17R)-10,13-dimethyl-3,4,7-tris(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 91750753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).