methyl (4R)-4-[(3R,6S,10R,13R)-10,13-dimethyl-3,6,7-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 137325384

About methyl (4R)-4-[(3R,6S,10R,13R)-10,13-dimethyl-3,6,7-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 (4R)-4-[(3R,6S,10R,13R)-10,13-dimethyl-3,6,7-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 137325384) has the molecular formula C34H66O5Si3 and a molecular weight of 639.16 g/mol. Its IUPAC name is methyl (4R)-4-[(3R,6S,10R,13R)-10,13-dimethyl-3,6,7-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 (4R)-4-[(3R,6S,10R,13R)-10,13-dimethyl-3,6,7-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: 137325384
• Molecular Formula: C34H66O5Si3
• Molecular Weight: 639.16 g/mol
• Exact Mass: 638.42
• IUPAC Name: methyl (4R)-4-[(3R,6S,10R,13R)-10,13-dimethyl-3,6,7-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)CC[C@@H](C)C1CCC2C3C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C4C[C@H](O[Si](C)(C)C)CC[C@]4(C)C3CC[C@@]21C
• InChI: InChI=1S/C34H66O5Si3/c1-23(14-17-29(35)36-4)25-15-16-26-30-27(19-21-33(25,26)2)34(3)20-18-24(37-40(5,6)7)22-28(34)31(38-41(8,9)10)32(30)39-42(11,12)13/h23-28,30-32H,14-22H2,1-13H3/t23-,24-,25?,26?,27?,28?,30?,31+,32?,33-,34-/m1/s1
• InChIKey: MPBUWUAYSDIDGN-OMWBIXPJSA-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 (4R)-4-[(3R,6S,10R,13R)-10,13-dimethyl-3,6,7-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 (4R)-4-[(3R,6S,10R,13R)-10,13-dimethyl-3,6,7-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 137325384) is methyl (4R)-4-[(3R,6S,10R,13R)-10,13-dimethyl-3,6,7-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 (4R)-4-[(3R,6S,10R,13R)-10,13-dimethyl-3,6,7-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 (4R)-4-[(3R,6S,10R,13R)-10,13-dimethyl-3,6,7-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)CC[C@@H](C)C1CCC2C3C(O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)C4C[C@H](O[Si](C)(C)C)CC[C@]4(C)C3CC[C@@]21C.

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

What are the key properties of methyl (4R)-4-[(3R,6S,10R,13R)-10,13-dimethyl-3,6,7-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 (4R)-4-[(3R,6S,10R,13R)-10,13-dimethyl-3,6,7-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 (4R)-4-[(3R,6S,10R,13R)-10,13-dimethyl-3,6,7-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 137325384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).