10-[(11S,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(3-fluoropropyl)decanoic acid

C31H47FO4 — CID 58616056

About 10-[(11S,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(3-fluoropropyl)decanoic acid

10-[(11S,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(3-fluoropropyl)decanoic acid (PubChem CID 58616056) has the molecular formula C31H47FO4 and a molecular weight of 502.71 g/mol. Its IUPAC name is 10-[(11S,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(3-fluoropropyl)decanoic acid.

Molecular Properties

• Compound Name: 10-[(11S,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(3-fluoropropyl)decanoic acid
• PubChem CID: 58616056
• Molecular Formula: C31H47FO4
• Molecular Weight: 502.71 g/mol
• Exact Mass: 502.35
• IUPAC Name: 10-[(11S,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(3-fluoropropyl)decanoic acid
• SMILES: C[C@]12C[C@H](CCCCCCCCC(CCCF)C(=O)O)C3c4ccc(O)cc4CCC3C1CC[C@@H]2O
• InChI: InChI=1S/C31H47FO4/c1-31-20-23(10-7-5-3-2-4-6-9-21(30(35)36)11-8-18-32)29-25-15-13-24(33)19-22(25)12-14-26(29)27(31)16-17-28(31)34/h13,15,19,21,23,26-29,33-34H,2-12,14,16-18,20H2,1H3,(H,35,36)/t21?,23-,26?,27?,28-,29?,31-/m0/s1
• InChIKey: OBDZXVOXSSYBQD-CDXJNWRDSA-N
• XLogP: 7.41
• TPSA: 77.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.71
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[(11S,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(3-fluoropropyl)decanoic acid?

The IUPAC name of 10-[(11S,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(3-fluoropropyl)decanoic acid (CID 58616056) is 10-[(11S,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(3-fluoropropyl)decanoic acid.

What is the SMILES notation for 10-[(11S,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(3-fluoropropyl)decanoic acid?

The canonical SMILES for 10-[(11S,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(3-fluoropropyl)decanoic acid is C[C@]12C[C@H](CCCCCCCCC(CCCF)C(=O)O)C3c4ccc(O)cc4CCC3C1CC[C@@H]2O.

What is the InChIKey of 10-[(11S,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(3-fluoropropyl)decanoic acid?

The InChIKey is OBDZXVOXSSYBQD-CDXJNWRDSA-N. The full InChI is InChI=1S/C31H47FO4/c1-31-20-23(10-7-5-3-2-4-6-9-21(30(35)36)11-8-18-32)29-25-15-13-24(33)19-22(25)12-14-26(29)27(31)16-17-28(31)34/h13,15,19,21,23,26-29,33-34H,2-12,14,16-18,20H2,1H3,(H,35,36)/t21?,23-,26?,27?,28-,29?,31-/m0/s1.

What are the key properties of 10-[(11S,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(3-fluoropropyl)decanoic acid?

10-[(11S,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(3-fluoropropyl)decanoic acid has a molecular weight of 502.71 g/mol, XLogP of 7.41, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[(11S,13S,17S)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-11-yl]-2-(3-fluoropropyl)decanoic acid is sourced from PubChem (CID 58616056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).