(9S,10R,13S,14R,17R)-17-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one

C33H56O3SSi — CID 158308377

About (9S,10R,13S,14R,17R)-17-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one

(9S,10R,13S,14R,17R)-17-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one (PubChem CID 158308377) has the molecular formula C33H56O3SSi and a molecular weight of 560.96 g/mol. Its IUPAC name is (9S,10R,13S,14R,17R)-17-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one.

Molecular Properties

• Compound Name: (9S,10R,13S,14R,17R)-17-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one
• PubChem CID: 158308377
• Molecular Formula: C33H56O3SSi
• Molecular Weight: 560.96 g/mol
• Exact Mass: 560.37
• IUPAC Name: (9S,10R,13S,14R,17R)-17-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one
• SMILES: CC(C)(O)CCCS[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]1C(=O)C[C@H]2C3=CC=C4CCCC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C33H56O3SSi/c1-30(2,3)38(8,9)36-22-28(37-20-12-17-31(4,5)35)29-27(34)21-26-24-15-14-23-13-10-11-18-32(23,6)25(24)16-19-33(26,29)7/h14-15,25-26,28-29,35H,10-13,16-22H2,1-9H3/t25-,26-,28-,29+,32-,33-/m0/s1
• InChIKey: GNJKQPOVYFOPHR-JQSWJOAYSA-N
• XLogP: 8.73
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.96
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9S,10R,13S,14R,17R)-17-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one?

The IUPAC name of (9S,10R,13S,14R,17R)-17-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one (CID 158308377) is (9S,10R,13S,14R,17R)-17-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one.

What is the SMILES notation for (9S,10R,13S,14R,17R)-17-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one?

The canonical SMILES for (9S,10R,13S,14R,17R)-17-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one is CC(C)(O)CCCS[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]1C(=O)C[C@H]2C3=CC=C4CCCC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (9S,10R,13S,14R,17R)-17-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one?

The InChIKey is GNJKQPOVYFOPHR-JQSWJOAYSA-N. The full InChI is InChI=1S/C33H56O3SSi/c1-30(2,3)38(8,9)36-22-28(37-20-12-17-31(4,5)35)29-27(34)21-26-24-15-14-23-13-10-11-18-32(23,6)25(24)16-19-33(26,29)7/h14-15,25-26,28-29,35H,10-13,16-22H2,1-9H3/t25-,26-,28-,29+,32-,33-/m0/s1.

What are the key properties of (9S,10R,13S,14R,17R)-17-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one?

(9S,10R,13S,14R,17R)-17-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one has a molecular weight of 560.96 g/mol, XLogP of 8.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,10R,13S,14R,17R)-17-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one is sourced from PubChem (CID 158308377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).