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

C38H54O3Si — CID 72721969

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

1-[(3S,10R,13S,17S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propane-1,3-diol (PubChem CID 72721969) has the molecular formula C38H54O3Si and a molecular weight of 586.93 g/mol. Its IUPAC name is 1-[(3S,10R,13S,17S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propane-1,3-diol.

Molecular Properties

• Compound Name: 1-[(3S,10R,13S,17S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propane-1,3-diol
• PubChem CID: 72721969
• Molecular Formula: C38H54O3Si
• Molecular Weight: 586.93 g/mol
• Exact Mass: 586.38
• IUPAC Name: 1-[(3S,10R,13S,17S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propane-1,3-diol
• SMILES: CC(C)(C)[Si](O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2C(O)CCO)C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C38H54O3Si/c1-36(2,3)42(29-12-8-6-9-13-29,30-14-10-7-11-15-30)41-28-20-23-37(4)27(26-28)16-17-31-32-18-19-34(35(40)22-25-39)38(32,5)24-21-33(31)37/h6-16,28,31-35,39-40H,17-26H2,1-5H3/t28-,31?,32?,33?,34+,35?,37-,38-/m0/s1
• InChIKey: QDFXACPWKLSZOM-XAMKRSTGSA-N
• XLogP: 7.25
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.93
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(3S,10R,13S,17S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propane-1,3-diol (CID 72721969) is 1-[(3S,10R,13S,17S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propane-1,3-diol.

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

The canonical SMILES for 1-[(3S,10R,13S,17S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propane-1,3-diol is CC(C)(C)[Si](O[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H]2C(O)CCO)C1)(c1ccccc1)c1ccccc1.

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

The InChIKey is QDFXACPWKLSZOM-XAMKRSTGSA-N. The full InChI is InChI=1S/C38H54O3Si/c1-36(2,3)42(29-12-8-6-9-13-29,30-14-10-7-11-15-30)41-28-20-23-37(4)27(26-28)16-17-31-32-18-19-34(35(40)22-25-39)38(32,5)24-21-33(31)37/h6-16,28,31-35,39-40H,17-26H2,1-5H3/t28-,31?,32?,33?,34+,35?,37-,38-/m0/s1.

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

1-[(3S,10R,13S,17S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propane-1,3-diol has a molecular weight of 586.93 g/mol, XLogP of 7.25, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,10R,13S,17S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]propane-1,3-diol is sourced from PubChem (CID 72721969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).