5-[(8R,9S,13S,14S)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-[(3,4-dihydroxyphenyl)methyl]pentanamide

C30H37F2NO4 — CID 143335696

About 5-[(8R,9S,13S,14S)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-[(3,4-dihydroxyphenyl)methyl]pentanamide

5-[(8R,9S,13S,14S)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-[(3,4-dihydroxyphenyl)methyl]pentanamide (PubChem CID 143335696) has the molecular formula C30H37F2NO4 and a molecular weight of 513.63 g/mol. Its IUPAC name is 5-[(8R,9S,13S,14S)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-[(3,4-dihydroxyphenyl)methyl]pentanamide.

Molecular Properties

• Compound Name: 5-[(8R,9S,13S,14S)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-[(3,4-dihydroxyphenyl)methyl]pentanamide
• PubChem CID: 143335696
• Molecular Formula: C30H37F2NO4
• Molecular Weight: 513.63 g/mol
• Exact Mass: 513.27
• IUPAC Name: 5-[(8R,9S,13S,14S)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-[(3,4-dihydroxyphenyl)methyl]pentanamide
• SMILES: C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C(CCCCC(=O)NCc1ccc(O)c(O)c1)CC2(F)F
• InChI: InChI=1S/C30H37F2NO4/c1-29-13-12-23-22-10-8-21(34)15-19(22)7-9-24(23)28(29)20(16-30(29,31)32)4-2-3-5-27(37)33-17-18-6-11-25(35)26(36)14-18/h6,8,10-11,14-15,20,23-24,28,34-36H,2-5,7,9,12-13,16-17H2,1H3,(H,33,37)/t20?,23-,24-,28+,29+/m1/s1
• InChIKey: YURHDGLIMNBFFD-ABHWILBFSA-N
• XLogP: 6.40
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.63
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(8R,9S,13S,14S)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-[(3,4-dihydroxyphenyl)methyl]pentanamide?

The IUPAC name of 5-[(8R,9S,13S,14S)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-[(3,4-dihydroxyphenyl)methyl]pentanamide (CID 143335696) is 5-[(8R,9S,13S,14S)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-[(3,4-dihydroxyphenyl)methyl]pentanamide.

What is the SMILES notation for 5-[(8R,9S,13S,14S)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-[(3,4-dihydroxyphenyl)methyl]pentanamide?

The canonical SMILES for 5-[(8R,9S,13S,14S)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-[(3,4-dihydroxyphenyl)methyl]pentanamide is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C(CCCCC(=O)NCc1ccc(O)c(O)c1)CC2(F)F.

What is the InChIKey of 5-[(8R,9S,13S,14S)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-[(3,4-dihydroxyphenyl)methyl]pentanamide?

The InChIKey is YURHDGLIMNBFFD-ABHWILBFSA-N. The full InChI is InChI=1S/C30H37F2NO4/c1-29-13-12-23-22-10-8-21(34)15-19(22)7-9-24(23)28(29)20(16-30(29,31)32)4-2-3-5-27(37)33-17-18-6-11-25(35)26(36)14-18/h6,8,10-11,14-15,20,23-24,28,34-36H,2-5,7,9,12-13,16-17H2,1H3,(H,33,37)/t20?,23-,24-,28+,29+/m1/s1.

What are the key properties of 5-[(8R,9S,13S,14S)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-[(3,4-dihydroxyphenyl)methyl]pentanamide?

5-[(8R,9S,13S,14S)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-[(3,4-dihydroxyphenyl)methyl]pentanamide has a molecular weight of 513.63 g/mol, XLogP of 6.40, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(8R,9S,13S,14S)-17,17-difluoro-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-15-yl]-N-[(3,4-dihydroxyphenyl)methyl]pentanamide is sourced from PubChem (CID 143335696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).