(9S,10R,13R,14R,17S)-1,3-bis[[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylpentyl]sulfanyl]-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-ol

C45H84O5S2Si2 — CID 56986184

About (9S,10R,13R,14R,17S)-1,3-bis[[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylpentyl]sulfanyl]-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-ol

(9S,10R,13R,14R,17S)-1,3-bis[[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylpentyl]sulfanyl]-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-ol (PubChem CID 56986184) has the molecular formula C45H84O5S2Si2 and a molecular weight of 825.47 g/mol. Its IUPAC name is (9S,10R,13R,14R,17S)-1,3-bis[[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylpentyl]sulfanyl]-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-ol.

Molecular Properties

• Compound Name: (9S,10R,13R,14R,17S)-1,3-bis[[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylpentyl]sulfanyl]-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-ol
• PubChem CID: 56986184
• Molecular Formula: C45H84O5S2Si2
• Molecular Weight: 825.47 g/mol
• Exact Mass: 824.53
• IUPAC Name: (9S,10R,13R,14R,17S)-1,3-bis[[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylpentyl]sulfanyl]-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-ol
• SMILES: CC[C@H]1CC[C@H]2C3=CC=C4CC(SCCCC(C)(O)CO[Si](C)(C)C(C)(C)C)C(O)C(SCCCC(C)(O)CO[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C45H84O5S2Si2/c1-16-32-20-22-35-34-21-19-33-29-37(51-27-17-24-42(8,47)30-49-53(12,13)40(2,3)4)38(46)39(45(33,11)36(34)23-26-44(32,35)10)52-28-18-25-43(9,48)31-50-54(14,15)41(5,6)7/h19,21,32,35-39,46-48H,16-18,20,22-31H2,1-15H3/t32-,35-,36-,37?,38?,39?,42?,43?,44+,45-/m0/s1
• InChIKey: NBMJJVVOQFFLAM-HOGGTLRYSA-N
• XLogP: 11.79
• TPSA: 79.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.47
LogP ≤ 5	11.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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,13R,14R,17S)-1,3-bis[[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylpentyl]sulfanyl]-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-ol?

The IUPAC name of (9S,10R,13R,14R,17S)-1,3-bis[[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylpentyl]sulfanyl]-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-ol (CID 56986184) is (9S,10R,13R,14R,17S)-1,3-bis[[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylpentyl]sulfanyl]-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-ol.

What is the SMILES notation for (9S,10R,13R,14R,17S)-1,3-bis[[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylpentyl]sulfanyl]-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-ol?

The canonical SMILES for (9S,10R,13R,14R,17S)-1,3-bis[[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylpentyl]sulfanyl]-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-ol is CC[C@H]1CC[C@H]2C3=CC=C4CC(SCCCC(C)(O)CO[Si](C)(C)C(C)(C)C)C(O)C(SCCCC(C)(O)CO[Si](C)(C)C(C)(C)C)[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (9S,10R,13R,14R,17S)-1,3-bis[[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylpentyl]sulfanyl]-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-ol?

The InChIKey is NBMJJVVOQFFLAM-HOGGTLRYSA-N. The full InChI is InChI=1S/C45H84O5S2Si2/c1-16-32-20-22-35-34-21-19-33-29-37(51-27-17-24-42(8,47)30-49-53(12,13)40(2,3)4)38(46)39(45(33,11)36(34)23-26-44(32,35)10)52-28-18-25-43(9,48)31-50-54(14,15)41(5,6)7/h19,21,32,35-39,46-48H,16-18,20,22-31H2,1-15H3/t32-,35-,36-,37?,38?,39?,42?,43?,44+,45-/m0/s1.

What are the key properties of (9S,10R,13R,14R,17S)-1,3-bis[[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylpentyl]sulfanyl]-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-ol?

(9S,10R,13R,14R,17S)-1,3-bis[[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylpentyl]sulfanyl]-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-ol has a molecular weight of 825.47 g/mol, XLogP of 11.79, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,10R,13R,14R,17S)-1,3-bis[[5-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylpentyl]sulfanyl]-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-ol is sourced from PubChem (CID 56986184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).