(3R,6S)-5-(benzenesulfonyl)-6-[(3S,9S,10R,11R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-11-(2-methoxyethoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol

C43H70O8SSi — CID 10373056

About (3R,6S)-5-(benzenesulfonyl)-6-[(3S,9S,10R,11R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-11-(2-methoxyethoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol

(3R,6S)-5-(benzenesulfonyl)-6-[(3S,9S,10R,11R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-11-(2-methoxyethoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol (PubChem CID 10373056) has the molecular formula C43H70O8SSi and a molecular weight of 775.18 g/mol. Its IUPAC name is (3R,6S)-5-(benzenesulfonyl)-6-[(3S,9S,10R,11R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-11-(2-methoxyethoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol.

Molecular Properties

• Compound Name: (3R,6S)-5-(benzenesulfonyl)-6-[(3S,9S,10R,11R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-11-(2-methoxyethoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol
• PubChem CID: 10373056
• Molecular Formula: C43H70O8SSi
• Molecular Weight: 775.18 g/mol
• Exact Mass: 774.46
• IUPAC Name: (3R,6S)-5-(benzenesulfonyl)-6-[(3S,9S,10R,11R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-11-(2-methoxyethoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol
• SMILES: COCCOCO[C@@H]1C[C@]2(C)[C@@H]([C@H](C)C(C[C@@H](O)C(C)(C)O)S(=O)(=O)c3ccccc3)CC[C@H]2C2=CC=C3C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]3(C)[C@H]21
• InChI: InChI=1S/C43H70O8SSi/c1-29(37(26-38(44)41(5,6)45)52(46,47)32-15-13-12-14-16-32)34-19-20-35-33-18-17-30-25-31(51-53(10,11)40(2,3)4)21-22-42(30,7)39(33)36(27-43(34,35)8)50-28-49-24-23-48-9/h12-18,29,31,34-39,44-45H,19-28H2,1-11H3/t29-,31-,34+,35-,36+,37?,38+,39+,42-,43+/m0/s1
• InChIKey: PWYRWCMDOBLJMI-FGPSTLTMSA-N
• XLogP: 8.49
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.18
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-5-(benzenesulfonyl)-6-[(3S,9S,10R,11R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-11-(2-methoxyethoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol?

The IUPAC name of (3R,6S)-5-(benzenesulfonyl)-6-[(3S,9S,10R,11R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-11-(2-methoxyethoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol (CID 10373056) is (3R,6S)-5-(benzenesulfonyl)-6-[(3S,9S,10R,11R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-11-(2-methoxyethoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol.

What is the SMILES notation for (3R,6S)-5-(benzenesulfonyl)-6-[(3S,9S,10R,11R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-11-(2-methoxyethoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol?

The canonical SMILES for (3R,6S)-5-(benzenesulfonyl)-6-[(3S,9S,10R,11R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-11-(2-methoxyethoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol is COCCOCO[C@@H]1C[C@]2(C)[C@@H]([C@H](C)C(C[C@@H](O)C(C)(C)O)S(=O)(=O)c3ccccc3)CC[C@H]2C2=CC=C3C[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]3(C)[C@H]21.

What is the InChIKey of (3R,6S)-5-(benzenesulfonyl)-6-[(3S,9S,10R,11R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-11-(2-methoxyethoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol?

The InChIKey is PWYRWCMDOBLJMI-FGPSTLTMSA-N. The full InChI is InChI=1S/C43H70O8SSi/c1-29(37(26-38(44)41(5,6)45)52(46,47)32-15-13-12-14-16-32)34-19-20-35-33-18-17-30-25-31(51-53(10,11)40(2,3)4)21-22-42(30,7)39(33)36(27-43(34,35)8)50-28-49-24-23-48-9/h12-18,29,31,34-39,44-45H,19-28H2,1-11H3/t29-,31-,34+,35-,36+,37?,38+,39+,42-,43+/m0/s1.

What are the key properties of (3R,6S)-5-(benzenesulfonyl)-6-[(3S,9S,10R,11R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-11-(2-methoxyethoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol?

(3R,6S)-5-(benzenesulfonyl)-6-[(3S,9S,10R,11R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-11-(2-methoxyethoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol has a molecular weight of 775.18 g/mol, XLogP of 8.49, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6S)-5-(benzenesulfonyl)-6-[(3S,9S,10R,11R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-11-(2-methoxyethoxymethoxy)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol is sourced from PubChem (CID 10373056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).