[(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-hydroxyacetate

C26H40O4Si — CID 131741805

About [(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-hydroxyacetate

[(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-hydroxyacetate (PubChem CID 131741805) has the molecular formula C26H40O4Si and a molecular weight of 444.69 g/mol. Its IUPAC name is [(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-hydroxyacetate.

Molecular Properties

• Compound Name: [(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-hydroxyacetate
• PubChem CID: 131741805
• Molecular Formula: C26H40O4Si
• Molecular Weight: 444.69 g/mol
• Exact Mass: 444.27
• IUPAC Name: [(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-hydroxyacetate
• SMILES: CC(C)(C)[Si](C)(C)Oc1ccc2c(c1)CCC1C2CC[C@@]2(C)C1CC[C@@H]2OC(=O)CO
• InChI: InChI=1S/C26H40O4Si/c1-25(2,3)31(5,6)30-18-8-10-19-17(15-18)7-9-21-20(19)13-14-26(4)22(21)11-12-23(26)29-24(28)16-27/h8,10,15,20-23,27H,7,9,11-14,16H2,1-6H3/t20?,21?,22?,23-,26-/m0/s1
• InChIKey: TYJCCVLUZXTYPT-LAPMQGOMSA-N
• XLogP: 5.83
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.69
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-hydroxyacetate?

The IUPAC name of [(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-hydroxyacetate (CID 131741805) is [(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-hydroxyacetate.

What is the SMILES notation for [(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-hydroxyacetate?

The canonical SMILES for [(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-hydroxyacetate is CC(C)(C)[Si](C)(C)Oc1ccc2c(c1)CCC1C2CC[C@@]2(C)C1CC[C@@H]2OC(=O)CO.

What is the InChIKey of [(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-hydroxyacetate?

The InChIKey is TYJCCVLUZXTYPT-LAPMQGOMSA-N. The full InChI is InChI=1S/C26H40O4Si/c1-25(2,3)31(5,6)30-18-8-10-19-17(15-18)7-9-21-20(19)13-14-26(4)22(21)11-12-23(26)29-24(28)16-27/h8,10,15,20-23,27H,7,9,11-14,16H2,1-6H3/t20?,21?,22?,23-,26-/m0/s1.

What are the key properties of [(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-hydroxyacetate?

[(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-hydroxyacetate has a molecular weight of 444.69 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(13S,17S)-3-[tert-butyl(dimethyl)silyl]oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-hydroxyacetate is sourced from PubChem (CID 131741805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).