(3S)-17-[2-(benzenesulfinyl)ethyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

C28H40O2S — CID 134395055

About (3S)-17-[2-(benzenesulfinyl)ethyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

(3S)-17-[2-(benzenesulfinyl)ethyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (PubChem CID 134395055) has the molecular formula C28H40O2S and a molecular weight of 440.69 g/mol. Its IUPAC name is (3S)-17-[2-(benzenesulfinyl)ethyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S)-17-[2-(benzenesulfinyl)ethyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• PubChem CID: 134395055
• Molecular Formula: C28H40O2S
• Molecular Weight: 440.69 g/mol
• Exact Mass: 440.27
• IUPAC Name: (3S)-17-[2-(benzenesulfinyl)ethyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
• SMILES: CC12CC[C@](C)(O)CC1=CCC1C2CCC2(C)C(CCS(=O)c3ccccc3)CCC12
• InChI: InChI=1S/C28H40O2S/c1-26(29)16-17-28(3)21(19-26)9-11-23-24-12-10-20(27(24,2)15-13-25(23)28)14-18-31(30)22-7-5-4-6-8-22/h4-9,20,23-25,29H,10-19H2,1-3H3/t20?,23?,24?,25?,26-,27?,28?,31?/m0/s1
• InChIKey: IAOPKUYNIXYIPC-YMXCNSFYSA-N
• XLogP: 6.51
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.69
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-17-[2-(benzenesulfinyl)ethyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S)-17-[2-(benzenesulfinyl)ethyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol (CID 134395055) is (3S)-17-[2-(benzenesulfinyl)ethyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S)-17-[2-(benzenesulfinyl)ethyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S)-17-[2-(benzenesulfinyl)ethyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is CC12CC[C@](C)(O)CC1=CCC1C2CCC2(C)C(CCS(=O)c3ccccc3)CCC12.

What is the InChIKey of (3S)-17-[2-(benzenesulfinyl)ethyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

The InChIKey is IAOPKUYNIXYIPC-YMXCNSFYSA-N. The full InChI is InChI=1S/C28H40O2S/c1-26(29)16-17-28(3)21(19-26)9-11-23-24-12-10-20(27(24,2)15-13-25(23)28)14-18-31(30)22-7-5-4-6-8-22/h4-9,20,23-25,29H,10-19H2,1-3H3/t20?,23?,24?,25?,26-,27?,28?,31?/m0/s1.

What are the key properties of (3S)-17-[2-(benzenesulfinyl)ethyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol?

(3S)-17-[2-(benzenesulfinyl)ethyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol has a molecular weight of 440.69 g/mol, XLogP of 6.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-17-[2-(benzenesulfinyl)ethyl]-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 134395055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).