(14S)-2,14-dihydroxy-17-[2-(2-hydroxyethylsulfanyl)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

C23H36O4S — CID 144963272

About (14S)-2,14-dihydroxy-17-[2-(2-hydroxyethylsulfanyl)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

(14S)-2,14-dihydroxy-17-[2-(2-hydroxyethylsulfanyl)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (PubChem CID 144963272) has the molecular formula C23H36O4S and a molecular weight of 408.60 g/mol. Its IUPAC name is (14S)-2,14-dihydroxy-17-[2-(2-hydroxyethylsulfanyl)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.

Molecular Properties

• Compound Name: (14S)-2,14-dihydroxy-17-[2-(2-hydroxyethylsulfanyl)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
• PubChem CID: 144963272
• Molecular Formula: C23H36O4S
• Molecular Weight: 408.60 g/mol
• Exact Mass: 408.23
• IUPAC Name: (14S)-2,14-dihydroxy-17-[2-(2-hydroxyethylsulfanyl)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
• SMILES: CC12CC(O)CCC1C(=O)C=C1C2CCC2(C)C(CCSCCO)CC[C@@]12O
• InChI: InChI=1S/C23H36O4S/c1-21-14-16(25)3-4-18(21)20(26)13-19-17(21)6-8-22(2)15(5-9-23(19,22)27)7-11-28-12-10-24/h13,15-18,24-25,27H,3-12,14H2,1-2H3/t15?,16?,17?,18?,21?,22?,23-/m1/s1
• InChIKey: PLNXFYXYINHRAH-LTNWCEFCSA-N
• XLogP: 3.34
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.60
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (14S)-2,14-dihydroxy-17-[2-(2-hydroxyethylsulfanyl)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?

The IUPAC name of (14S)-2,14-dihydroxy-17-[2-(2-hydroxyethylsulfanyl)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one (CID 144963272) is (14S)-2,14-dihydroxy-17-[2-(2-hydroxyethylsulfanyl)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one.

What is the SMILES notation for (14S)-2,14-dihydroxy-17-[2-(2-hydroxyethylsulfanyl)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?

The canonical SMILES for (14S)-2,14-dihydroxy-17-[2-(2-hydroxyethylsulfanyl)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is CC12CC(O)CCC1C(=O)C=C1C2CCC2(C)C(CCSCCO)CC[C@@]12O.

What is the InChIKey of (14S)-2,14-dihydroxy-17-[2-(2-hydroxyethylsulfanyl)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?

The InChIKey is PLNXFYXYINHRAH-LTNWCEFCSA-N. The full InChI is InChI=1S/C23H36O4S/c1-21-14-16(25)3-4-18(21)20(26)13-19-17(21)6-8-22(2)15(5-9-23(19,22)27)7-11-28-12-10-24/h13,15-18,24-25,27H,3-12,14H2,1-2H3/t15?,16?,17?,18?,21?,22?,23-/m1/s1.

What are the key properties of (14S)-2,14-dihydroxy-17-[2-(2-hydroxyethylsulfanyl)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one?

(14S)-2,14-dihydroxy-17-[2-(2-hydroxyethylsulfanyl)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one has a molecular weight of 408.60 g/mol, XLogP of 3.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (14S)-2,14-dihydroxy-17-[2-(2-hydroxyethylsulfanyl)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one is sourced from PubChem (CID 144963272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).