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

C33H64O5Si3 — CID 137324616

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

methyl (3R)-3-[(3R,10S,12S,13R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate (PubChem CID 137324616) has the molecular formula C33H64O5Si3 and a molecular weight of 625.13 g/mol. Its IUPAC name is methyl (3R)-3-[(3R,10S,12S,13R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate.

Molecular Properties

• Compound Name: methyl (3R)-3-[(3R,10S,12S,13R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
• PubChem CID: 137324616
• Molecular Formula: C33H64O5Si3
• Molecular Weight: 625.13 g/mol
• Exact Mass: 624.41
• IUPAC Name: methyl (3R)-3-[(3R,10S,12S,13R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
• SMILES: COC(=O)C[C@@H](C)C1CCC2C3C(O[Si](C)(C)C)CC4C[C@H](O[Si](C)(C)C)CC[C@]4(C)C3C[C@H](O[Si](C)(C)C)[C@@]21C
• InChI: InChI=1S/C33H64O5Si3/c1-22(18-30(34)35-4)25-14-15-26-31-27(21-29(33(25,26)3)38-41(11,12)13)32(2)17-16-24(36-39(5,6)7)19-23(32)20-28(31)37-40(8,9)10/h22-29,31H,14-21H2,1-13H3/t22-,23?,24-,25?,26?,27?,28?,29+,31?,32+,33-/m1/s1
• InChIKey: IQRHCEGIECHWFO-YWOGMIGISA-N
• XLogP: 8.72
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.13
LogP ≤ 5	8.72
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 (3R)-3-[(3R,10S,12S,13R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate?

The IUPAC name of methyl (3R)-3-[(3R,10S,12S,13R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate (CID 137324616) is methyl (3R)-3-[(3R,10S,12S,13R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate.

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

The canonical SMILES for methyl (3R)-3-[(3R,10S,12S,13R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate is COC(=O)C[C@@H](C)C1CCC2C3C(O[Si](C)(C)C)CC4C[C@H](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 (3R)-3-[(3R,10S,12S,13R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate?

The InChIKey is IQRHCEGIECHWFO-YWOGMIGISA-N. The full InChI is InChI=1S/C33H64O5Si3/c1-22(18-30(34)35-4)25-14-15-26-31-27(21-29(33(25,26)3)38-41(11,12)13)32(2)17-16-24(36-39(5,6)7)19-23(32)20-28(31)37-40(8,9)10/h22-29,31H,14-21H2,1-13H3/t22-,23?,24-,25?,26?,27?,28?,29+,31?,32+,33-/m1/s1.

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

methyl (3R)-3-[(3R,10S,12S,13R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate has a molecular weight of 625.13 g/mol, XLogP of 8.72, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-3-[(3R,10S,12S,13R)-10,13-dimethyl-3,7,12-tris(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate is sourced from PubChem (CID 137324616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).