3-[(8R,9S,13S,14S,15R)-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]propanamide

C28H33F2NO4 — CID 15949937

IUPAC3-[(8R,9S,13S,14S,15R)-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]propanamide
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1[C@H](CCC(=O)NCc1ccc(O)c(O)c1)CC2(F)F
InChIInChI=1S/C28H33F2NO4/c1-27-11-10-21-20-7-5-19(32)13-17(20)3-6-22(21)26(27)18(14-28(27,29)30)4-9-25(35)31-15-16-2-8-23(33)24(34)12-16/h2,5,7-8,12-13,18,21-22,26,32-34H,3-4,6,9-11,14-15H2,1H3,(H,31,35)/t18-,21-,22-,26+,27+/m1/s1
InChIKeyOFEAYKXVOTZXNE-PQPYGNNWSA-N
MW485.57 g/mol
LogP5.62
Rot. Bonds5

About 3-[(8R,9S,13S,14S,15R)-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]propanamide

3-[(8R,9S,13S,14S,15R)-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]propanamide (PubChem CID 15949937) has the molecular formula C28H33F2NO4 and a molecular weight of 485.57 g/mol. Its IUPAC name is 3-[(8R,9S,13S,14S,15R)-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]propanamide.

Molecular Properties

Compound Name3-[(8R,9S,13S,14S,15R)-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]propanamide
PubChem CID15949937
Molecular FormulaC28H33F2NO4
Molecular Weight485.57 g/mol
Exact Mass485.24
IUPAC Name3-[(8R,9S,13S,14S,15R)-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]propanamide
SMILESC[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1[C@H](CCC(=O)NCc1ccc(O)c(O)c1)CC2(F)F
InChIInChI=1S/C28H33F2NO4/c1-27-11-10-21-20-7-5-19(32)13-17(20)3-6-22(21)26(27)18(14-28(27,29)30)4-9-25(35)31-15-16-2-8-23(33)24(34)12-16/h2,5,7-8,12-13,18,21-22,26,32-34H,3-4,6,9-11,14-15H2,1H3,(H,31,35)/t18-,21-,22-,26+,27+/m1/s1
InChIKeyOFEAYKXVOTZXNE-PQPYGNNWSA-N
XLogP5.62
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.57
LogP ≤ 55.62
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(8R,9S,13S,14S,15R)-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]propanamide?
The IUPAC name of 3-[(8R,9S,13S,14S,15R)-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]propanamide (CID 15949937) is 3-[(8R,9S,13S,14S,15R)-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]propanamide.
What is the SMILES notation for 3-[(8R,9S,13S,14S,15R)-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]propanamide?
The canonical SMILES for 3-[(8R,9S,13S,14S,15R)-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]propanamide is C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1[C@H](CCC(=O)NCc1ccc(O)c(O)c1)CC2(F)F.
What is the InChIKey of 3-[(8R,9S,13S,14S,15R)-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]propanamide?
The InChIKey is OFEAYKXVOTZXNE-PQPYGNNWSA-N. The full InChI is InChI=1S/C28H33F2NO4/c1-27-11-10-21-20-7-5-19(32)13-17(20)3-6-22(21)26(27)18(14-28(27,29)30)4-9-25(35)31-15-16-2-8-23(33)24(34)12-16/h2,5,7-8,12-13,18,21-22,26,32-34H,3-4,6,9-11,14-15H2,1H3,(H,31,35)/t18-,21-,22-,26+,27+/m1/s1.
What are the key properties of 3-[(8R,9S,13S,14S,15R)-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]propanamide?
3-[(8R,9S,13S,14S,15R)-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]propanamide has a molecular weight of 485.57 g/mol, XLogP of 5.62, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8R,9S,13S,14S,15R)-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]propanamide is sourced from PubChem (CID 15949937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).