methyl 3-[(3R,10S,13R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate

C39H56O3Si — CID 70825099

About methyl 3-[(3R,10S,13R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate

methyl 3-[(3R,10S,13R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate (PubChem CID 70825099) has the molecular formula C39H56O3Si and a molecular weight of 600.96 g/mol. Its IUPAC name is methyl 3-[(3R,10S,13R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[(3R,10S,13R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate
• PubChem CID: 70825099
• Molecular Formula: C39H56O3Si
• Molecular Weight: 600.96 g/mol
• Exact Mass: 600.40
• IUPAC Name: methyl 3-[(3R,10S,13R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate
• SMILES: COC(=O)CCC1CCC2C3CCC4C[C@H](O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)CC[C@]4(C)C3CC[C@]12C
• InChI: InChI=1S/C39H56O3Si/c1-37(2,3)43(31-13-9-7-10-14-31,32-15-11-8-12-16-32)42-30-23-25-39(5)29(27-30)17-20-33-34-21-18-28(19-22-36(40)41-6)38(34,4)26-24-35(33)39/h7-16,28-30,33-35H,17-27H2,1-6H3/t28?,29?,30-,33?,34?,35?,38-,39+/m1/s1
• InChIKey: PETMMVQZWOTVGT-ZBTLXTMXSA-N
• XLogP: 8.54
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.96
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl 3-[(3R,10S,13R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate (CID 70825099) is methyl 3-[(3R,10S,13R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate.

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

The canonical SMILES for methyl 3-[(3R,10S,13R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate is COC(=O)CCC1CCC2C3CCC4C[C@H](O[Si](c5ccccc5)(c5ccccc5)C(C)(C)C)CC[C@]4(C)C3CC[C@]12C.

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

The InChIKey is PETMMVQZWOTVGT-ZBTLXTMXSA-N. The full InChI is InChI=1S/C39H56O3Si/c1-37(2,3)43(31-13-9-7-10-14-31,32-15-11-8-12-16-32)42-30-23-25-39(5)29(27-30)17-20-33-34-21-18-28(19-22-36(40)41-6)38(34,4)26-24-35(33)39/h7-16,28-30,33-35H,17-27H2,1-6H3/t28?,29?,30-,33?,34?,35?,38-,39+/m1/s1.

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

methyl 3-[(3R,10S,13R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate has a molecular weight of 600.96 g/mol, XLogP of 8.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(3R,10S,13R)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoate is sourced from PubChem (CID 70825099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).