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

C32H54O3SSi — CID 159345712

About (9S,10R,13S,14R,17R)-17-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxy-3-methylbutyl)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-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one (PubChem CID 159345712) has the molecular formula C32H54O3SSi and a molecular weight of 546.93 g/mol. Its IUPAC name is (9S,10R,13S,14R,17R)-17-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxy-3-methylbutyl)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-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one
• PubChem CID: 159345712
• Molecular Formula: C32H54O3SSi
• Molecular Weight: 546.93 g/mol
• Exact Mass: 546.36
• IUPAC Name: (9S,10R,13S,14R,17R)-17-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one
• SMILES: CC(C)(O)CCS[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/C32H54O3SSi/c1-29(2,3)37(8,9)35-21-27(36-19-18-30(4,5)34)28-26(33)20-25-23-14-13-22-12-10-11-16-31(22,6)24(23)15-17-32(25,28)7/h13-14,24-25,27-28,34H,10-12,15-21H2,1-9H3/t24-,25-,27+,28+,31-,32-/m0/s1
• InChIKey: LGRUMJPCMBUITK-RLPSTQDUSA-N
• XLogP: 8.34
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.93
LogP ≤ 5	8.34
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 (9S,10R,13S,14R,17R)-17-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxy-3-methylbutyl)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-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one (CID 159345712) is (9S,10R,13S,14R,17R)-17-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxy-3-methylbutyl)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-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxy-3-methylbutyl)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-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one is CC(C)(O)CCS[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-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one?

The InChIKey is LGRUMJPCMBUITK-RLPSTQDUSA-N. The full InChI is InChI=1S/C32H54O3SSi/c1-29(2,3)37(8,9)35-21-27(36-19-18-30(4,5)34)28-26(33)20-25-23-14-13-22-12-10-11-16-31(22,6)24(23)15-17-32(25,28)7/h13-14,24-25,27-28,34H,10-12,15-21H2,1-9H3/t24-,25-,27+,28+,31-,32-/m0/s1.

What are the key properties of (9S,10R,13S,14R,17R)-17-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxy-3-methylbutyl)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-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one has a molecular weight of 546.93 g/mol, XLogP of 8.34, 8 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-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-(3-hydroxy-3-methylbutyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one is sourced from PubChem (CID 159345712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).