[(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-3-(benzenesulfonyl)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane

C50H84O6SSi2 — CID 18652394

About [(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-3-(benzenesulfonyl)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane

[(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-3-(benzenesulfonyl)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 18652394) has the molecular formula C50H84O6SSi2 and a molecular weight of 869.45 g/mol. Its IUPAC name is [(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-3-(benzenesulfonyl)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-3-(benzenesulfonyl)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane
• PubChem CID: 18652394
• Molecular Formula: C50H84O6SSi2
• Molecular Weight: 869.45 g/mol
• Exact Mass: 868.55
• IUPAC Name: [(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-3-(benzenesulfonyl)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane
• SMILES: C[C@H](C(CCC(C)(C)OC1CCCCO1)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C50H84O6SSi2/c1-35(43(57(51,52)38-21-17-16-18-22-38)29-30-48(8,9)54-45-23-19-20-32-53-45)40-26-27-41-39-25-24-36-33-37(55-58(12,13)46(2,3)4)34-44(56-59(14,15)47(5,6)7)50(36,11)42(39)28-31-49(40,41)10/h16-18,21-22,24-25,35,37,40-45H,19-20,23,26-34H2,1-15H3/t35-,37+,40+,41-,42-,43?,44-,45?,49+,50-/m0/s1
• InChIKey: CMPJHVFZLVVYSH-LNRZGWBFSA-N
• XLogP: 13.46
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.45
LogP ≤ 5	13.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-3-(benzenesulfonyl)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane?

The IUPAC name of [(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-3-(benzenesulfonyl)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane (CID 18652394) is [(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-3-(benzenesulfonyl)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-3-(benzenesulfonyl)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-3-(benzenesulfonyl)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane is C[C@H](C(CCC(C)(C)OC1CCCCO1)S(=O)(=O)c1ccccc1)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of [(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-3-(benzenesulfonyl)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane?

The InChIKey is CMPJHVFZLVVYSH-LNRZGWBFSA-N. The full InChI is InChI=1S/C50H84O6SSi2/c1-35(43(57(51,52)38-21-17-16-18-22-38)29-30-48(8,9)54-45-23-19-20-32-53-45)40-26-27-41-39-25-24-36-33-37(55-58(12,13)46(2,3)4)34-44(56-59(14,15)47(5,6)7)50(36,11)42(39)28-31-49(40,41)10/h16-18,21-22,24-25,35,37,40-45H,19-20,23,26-34H2,1-15H3/t35-,37+,40+,41-,42-,43?,44-,45?,49+,50-/m0/s1.

What are the key properties of [(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-3-(benzenesulfonyl)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane?

[(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-3-(benzenesulfonyl)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 869.45 g/mol, XLogP of 13.46, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,9S,10R,13R,14R,17R)-17-[(2S)-3-(benzenesulfonyl)-6-methyl-6-(oxan-2-yloxy)heptan-2-yl]-1-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 18652394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).