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

C35H60O3SSi — CID 158972227

About (9S,10R,13S,14R,17R)-17-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-ethyl-4-hydroxyhexyl)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-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one (PubChem CID 158972227) has the molecular formula C35H60O3SSi and a molecular weight of 589.02 g/mol. Its IUPAC name is (9S,10R,13S,14R,17R)-17-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-ethyl-4-hydroxyhexyl)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-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one
• PubChem CID: 158972227
• Molecular Formula: C35H60O3SSi
• Molecular Weight: 589.02 g/mol
• Exact Mass: 588.40
• IUPAC Name: (9S,10R,13S,14R,17R)-17-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one
• SMILES: CCC(O)(CC)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/C35H60O3SSi/c1-10-35(37,11-2)20-14-22-39-30(24-38-40(8,9)32(3,4)5)31-29(36)23-28-26-17-16-25-15-12-13-19-33(25,6)27(26)18-21-34(28,31)7/h16-17,27-28,30-31,37H,10-15,18-24H2,1-9H3/t27-,28-,30-,31+,33-,34-/m0/s1
• InChIKey: JNYMKJMKDQKMHX-RMRNEPPFSA-N
• XLogP: 9.51
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.02
LogP ≤ 5	9.51
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-ethyl-4-hydroxyhexyl)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-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one (CID 158972227) is (9S,10R,13S,14R,17R)-17-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-ethyl-4-hydroxyhexyl)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-ethyl-4-hydroxyhexyl)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-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one is CCC(O)(CC)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-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one?

The InChIKey is JNYMKJMKDQKMHX-RMRNEPPFSA-N. The full InChI is InChI=1S/C35H60O3SSi/c1-10-35(37,11-2)20-14-22-39-30(24-38-40(8,9)32(3,4)5)31-29(36)23-28-26-17-16-25-15-12-13-19-33(25,6)27(26)18-21-34(28,31)7/h16-17,27-28,30-31,37H,10-15,18-24H2,1-9H3/t27-,28-,30-,31+,33-,34-/m0/s1.

What are the key properties of (9S,10R,13S,14R,17R)-17-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-(4-ethyl-4-hydroxyhexyl)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-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one has a molecular weight of 589.02 g/mol, XLogP of 9.51, 11 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-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one is sourced from PubChem (CID 158972227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).