4-O-[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-O-[2-(7-methyl-6-sulfanyl-6-tricyclo[3.3.1.01,3]nonanyl)ethyl] butanedioate

C41H50O6S — CID 142965150

About 4-O-[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-O-[2-(7-methyl-6-sulfanyl-6-tricyclo[3.3.1.01,3]nonanyl)ethyl] butanedioate

4-O-[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-O-[2-(7-methyl-6-sulfanyl-6-tricyclo[3.3.1.01,3]nonanyl)ethyl] butanedioate (PubChem CID 142965150) has the molecular formula C41H50O6S and a molecular weight of 670.91 g/mol. Its IUPAC name is 4-O-[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-O-[2-(7-methyl-6-sulfanyl-6-tricyclo[3.3.1.01,3]nonanyl)ethyl] butanedioate.

Molecular Properties

• Compound Name: 4-O-[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-O-[2-(7-methyl-6-sulfanyl-6-tricyclo[3.3.1.01,3]nonanyl)ethyl] butanedioate
• PubChem CID: 142965150
• Molecular Formula: C41H50O6S
• Molecular Weight: 670.91 g/mol
• Exact Mass: 670.33
• IUPAC Name: 4-O-[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-O-[2-(7-methyl-6-sulfanyl-6-tricyclo[3.3.1.01,3]nonanyl)ethyl] butanedioate
• SMILES: CC1CC23CC2CC(C3)C1(S)CCOC(=O)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(OC(=O)c5ccccc5)ccc4[C@H]3CC[C@]12C
• InChI: InChI=1S/C41H50O6S/c1-25-22-40-23-28(40)21-29(24-40)41(25,48)18-19-45-36(42)14-15-37(43)47-35-13-12-34-33-10-8-27-20-30(46-38(44)26-6-4-3-5-7-26)9-11-31(27)32(33)16-17-39(34,35)2/h3-7,9,11,20,25,28-29,32-35,48H,8,10,12-19,21-24H2,1-2H3/t25?,28?,29?,32-,33-,34+,35+,39+,40?,41?/m1/s1
• InChIKey: VPKVHTVTZBOBDV-YDQZMWSKSA-N
• XLogP: 8.51
• TPSA: 78.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.91
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-O-[2-(7-methyl-6-sulfanyl-6-tricyclo[3.3.1.01,3]nonanyl)ethyl] butanedioate?

The IUPAC name of 4-O-[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-O-[2-(7-methyl-6-sulfanyl-6-tricyclo[3.3.1.01,3]nonanyl)ethyl] butanedioate (CID 142965150) is 4-O-[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-O-[2-(7-methyl-6-sulfanyl-6-tricyclo[3.3.1.01,3]nonanyl)ethyl] butanedioate.

What is the SMILES notation for 4-O-[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-O-[2-(7-methyl-6-sulfanyl-6-tricyclo[3.3.1.01,3]nonanyl)ethyl] butanedioate?

The canonical SMILES for 4-O-[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-O-[2-(7-methyl-6-sulfanyl-6-tricyclo[3.3.1.01,3]nonanyl)ethyl] butanedioate is CC1CC23CC2CC(C3)C1(S)CCOC(=O)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(OC(=O)c5ccccc5)ccc4[C@H]3CC[C@]12C.

What is the InChIKey of 4-O-[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-O-[2-(7-methyl-6-sulfanyl-6-tricyclo[3.3.1.01,3]nonanyl)ethyl] butanedioate?

The InChIKey is VPKVHTVTZBOBDV-YDQZMWSKSA-N. The full InChI is InChI=1S/C41H50O6S/c1-25-22-40-23-28(40)21-29(24-40)41(25,48)18-19-45-36(42)14-15-37(43)47-35-13-12-34-33-10-8-27-20-30(46-38(44)26-6-4-3-5-7-26)9-11-31(27)32(33)16-17-39(34,35)2/h3-7,9,11,20,25,28-29,32-35,48H,8,10,12-19,21-24H2,1-2H3/t25?,28?,29?,32-,33-,34+,35+,39+,40?,41?/m1/s1.

What are the key properties of 4-O-[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-O-[2-(7-methyl-6-sulfanyl-6-tricyclo[3.3.1.01,3]nonanyl)ethyl] butanedioate?

4-O-[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-O-[2-(7-methyl-6-sulfanyl-6-tricyclo[3.3.1.01,3]nonanyl)ethyl] butanedioate has a molecular weight of 670.91 g/mol, XLogP of 8.51, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-[(8R,9S,13S,14S,17S)-3-benzoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-O-[2-(7-methyl-6-sulfanyl-6-tricyclo[3.3.1.01,3]nonanyl)ethyl] butanedioate is sourced from PubChem (CID 142965150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).