4-[(8R,9S,13S,14S,15S)-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]butanamide

C29H35F2NO4 — CID 15949941

IUPAC4-[(8R,9S,13S,14S,15S)-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]butanamide
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1[C@@H](CCCC(=O)NCc1ccc(O)c(O)c1)CC2(F)F
InChIInChI=1S/C29H35F2NO4/c1-28-12-11-22-21-9-7-20(33)14-18(21)6-8-23(22)27(28)19(15-29(28,30)31)3-2-4-26(36)32-16-17-5-10-24(34)25(35)13-17/h5,7,9-10,13-14,19,22-23,27,33-35H,2-4,6,8,11-12,15-16H2,1H3,(H,32,36)/t19-,22+,23+,27-,28-/m0/s1
InChIKeyZAODSTXMINEHEY-NPOQWARKSA-N
MW499.60 g/mol
LogP6.01
Rot. Bonds6

About 4-[(8R,9S,13S,14S,15S)-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]butanamide

4-[(8R,9S,13S,14S,15S)-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]butanamide (PubChem CID 15949941) has the molecular formula C29H35F2NO4 and a molecular weight of 499.60 g/mol. Its IUPAC name is 4-[(8R,9S,13S,14S,15S)-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]butanamide.

Molecular Properties

Compound Name4-[(8R,9S,13S,14S,15S)-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]butanamide
PubChem CID15949941
Molecular FormulaC29H35F2NO4
Molecular Weight499.60 g/mol
Exact Mass499.25
IUPAC Name4-[(8R,9S,13S,14S,15S)-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]butanamide
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1[C@@H](CCCC(=O)NCc1ccc(O)c(O)c1)CC2(F)F
InChIInChI=1S/C29H35F2NO4/c1-28-12-11-22-21-9-7-20(33)14-18(21)6-8-23(22)27(28)19(15-29(28,30)31)3-2-4-26(36)32-16-17-5-10-24(34)25(35)13-17/h5,7,9-10,13-14,19,22-23,27,33-35H,2-4,6,8,11-12,15-16H2,1H3,(H,32,36)/t19-,22+,23+,27-,28-/m0/s1
InChIKeyZAODSTXMINEHEY-NPOQWARKSA-N
XLogP6.01
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.60
LogP ≤ 56.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(8R,9S,13S,14S,15S)-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]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(8R,9S,13S,14S,15S)-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]butanamide?
The IUPAC name of 4-[(8R,9S,13S,14S,15S)-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]butanamide (CID 15949941) is 4-[(8R,9S,13S,14S,15S)-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]butanamide.
What is the SMILES notation for 4-[(8R,9S,13S,14S,15S)-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]butanamide?
The canonical SMILES for 4-[(8R,9S,13S,14S,15S)-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]butanamide is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1[C@@H](CCCC(=O)NCc1ccc(O)c(O)c1)CC2(F)F.
What is the InChIKey of 4-[(8R,9S,13S,14S,15S)-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]butanamide?
The InChIKey is ZAODSTXMINEHEY-NPOQWARKSA-N. The full InChI is InChI=1S/C29H35F2NO4/c1-28-12-11-22-21-9-7-20(33)14-18(21)6-8-23(22)27(28)19(15-29(28,30)31)3-2-4-26(36)32-16-17-5-10-24(34)25(35)13-17/h5,7,9-10,13-14,19,22-23,27,33-35H,2-4,6,8,11-12,15-16H2,1H3,(H,32,36)/t19-,22+,23+,27-,28-/m0/s1.
What are the key properties of 4-[(8R,9S,13S,14S,15S)-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]butanamide?
4-[(8R,9S,13S,14S,15S)-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]butanamide has a molecular weight of 499.60 g/mol, XLogP of 6.01, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8R,9S,13S,14S,15S)-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]butanamide is sourced from PubChem (CID 15949941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).