(3S,8R,9S,10R,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethylsulfanyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol

C31H47NO3S — CID 67748361

About (3S,8R,9S,10R,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethylsulfanyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol

(3S,8R,9S,10R,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethylsulfanyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol (PubChem CID 67748361) has the molecular formula C31H47NO3S and a molecular weight of 513.79 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethylsulfanyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol.

Molecular Properties

• Compound Name: (3S,8R,9S,10R,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethylsulfanyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
• PubChem CID: 67748361
• Molecular Formula: C31H47NO3S
• Molecular Weight: 513.79 g/mol
• Exact Mass: 513.33
• IUPAC Name: (3S,8R,9S,10R,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethylsulfanyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol
• SMILES: C[C@]12CC[C@H](SCCOCCN3CCCC3)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)c1ccoc1
• InChI: InChI=1S/C31H47NO3S/c1-29-11-7-25(36-20-19-34-18-16-32-14-3-4-15-32)21-23(29)5-6-26-27(29)8-12-30(2)28(26)9-13-31(30,33)24-10-17-35-22-24/h5,10,17,22,25-28,33H,3-4,6-9,11-16,18-21H2,1-2H3/t25-,26+,27-,28-,29-,30-,31+/m0/s1
• InChIKey: XSQSREGXMREBIH-IXBKPJASSA-N
• XLogP: 6.64
• TPSA: 45.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.79
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethylsulfanyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?

The IUPAC name of (3S,8R,9S,10R,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethylsulfanyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol (CID 67748361) is (3S,8R,9S,10R,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethylsulfanyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol.

What is the SMILES notation for (3S,8R,9S,10R,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethylsulfanyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?

The canonical SMILES for (3S,8R,9S,10R,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethylsulfanyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol is C[C@]12CC[C@H](SCCOCCN3CCCC3)CC1=CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)c1ccoc1.

What is the InChIKey of (3S,8R,9S,10R,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethylsulfanyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?

The InChIKey is XSQSREGXMREBIH-IXBKPJASSA-N. The full InChI is InChI=1S/C31H47NO3S/c1-29-11-7-25(36-20-19-34-18-16-32-14-3-4-15-32)21-23(29)5-6-26-27(29)8-12-30(2)28(26)9-13-31(30,33)24-10-17-35-22-24/h5,10,17,22,25-28,33H,3-4,6-9,11-16,18-21H2,1-2H3/t25-,26+,27-,28-,29-,30-,31+/m0/s1.

What are the key properties of (3S,8R,9S,10R,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethylsulfanyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol?

(3S,8R,9S,10R,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethylsulfanyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol has a molecular weight of 513.79 g/mol, XLogP of 6.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8R,9S,10R,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-3-[2-(2-pyrrolidin-1-ylethoxy)ethylsulfanyl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 67748361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).