4-[(8S,9S,10R,13R,14S,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-dimethylpentanamide

C26H41F2NO — CID 170306022

IUPAC4-[(8S,9S,10R,13R,14S,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-dimethylpentanamide
SMILESCC(CCC(=O)N(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(F)(F)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H41F2NO/c1-17(6-11-23(30)29(4)5)20-9-10-21-19-8-7-18-16-26(27,28)15-14-24(18,2)22(19)12-13-25(20,21)3/h7,17,19-22H,6,8-16H2,1-5H3/t17?,19-,20+,21-,22-,24-,25+/m0/s1
InChIKeyGHKLSPNCKOJAEN-BSBBDZMBSA-N
MW421.62 g/mol
LogP6.71
Rot. Bonds4

About 4-[(8S,9S,10R,13R,14S,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-dimethylpentanamide

4-[(8S,9S,10R,13R,14S,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-dimethylpentanamide (PubChem CID 170306022) has the molecular formula C26H41F2NO and a molecular weight of 421.62 g/mol. Its IUPAC name is 4-[(8S,9S,10R,13R,14S,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-dimethylpentanamide.

Molecular Properties

Compound Name4-[(8S,9S,10R,13R,14S,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-dimethylpentanamide
PubChem CID170306022
Molecular FormulaC26H41F2NO
Molecular Weight421.62 g/mol
Exact Mass421.32
IUPAC Name4-[(8S,9S,10R,13R,14S,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-dimethylpentanamide
SMILESCC(CCC(=O)N(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(F)(F)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H41F2NO/c1-17(6-11-23(30)29(4)5)20-9-10-21-19-8-7-18-16-26(27,28)15-14-24(18,2)22(19)12-13-25(20,21)3/h7,17,19-22H,6,8-16H2,1-5H3/t17?,19-,20+,21-,22-,24-,25+/m0/s1
InChIKeyGHKLSPNCKOJAEN-BSBBDZMBSA-N
XLogP6.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.62
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[(8S,9S,10R,13R,14S,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-dimethylpentanamide with MolForge

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Related Compounds

(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-fluoro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N,N-dimethylpentanamide
CID 169312024
4-(3-hydroxy-3,10,13-trimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-N-methoxy-N-methylpentanamide
CID 123366953
(4R)-4-[(3S,9S,10R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N-methoxy-N-methylpentanamide
CID 145230776
(4R)-N-hydroxy-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methylpentanamide
CID 169312682
(5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-ethyl-3-hydroxy-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexan-2-one
CID 170100403
(8S,9S,10R,13R,14S,17R)-3-hydroxy-N,N,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3-carboxamide
CID 70291014
(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-chloro-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methoxy-N-methylpentanamide
CID 139084852
(4R)-N-cyclobutyloxy-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methylpentanamide
CID 169312276
(8S,9S,10R,13R,14S,17R)-17-[(2R)-5,6-dimethylheptan-2-yl]-3,3,10,13-tetramethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene
CID 153422872
(4S)-4-[(3S,8R,9R,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 11900318
4-[4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-methylamino]-N,N-dimethylcyclohexane-1-carboxamide
CID 170305953
(5R)-5-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-3,13-dimethyl-10-(trideuteriomethyl)-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hexan-2-one
CID 176721043

Frequently Asked Questions

What is the IUPAC name of 4-[(8S,9S,10R,13R,14S,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-dimethylpentanamide?
The IUPAC name of 4-[(8S,9S,10R,13R,14S,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-dimethylpentanamide (CID 170306022) is 4-[(8S,9S,10R,13R,14S,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-dimethylpentanamide.
What is the SMILES notation for 4-[(8S,9S,10R,13R,14S,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-dimethylpentanamide?
The canonical SMILES for 4-[(8S,9S,10R,13R,14S,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-dimethylpentanamide is CC(CCC(=O)N(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(F)(F)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 4-[(8S,9S,10R,13R,14S,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-dimethylpentanamide?
The InChIKey is GHKLSPNCKOJAEN-BSBBDZMBSA-N. The full InChI is InChI=1S/C26H41F2NO/c1-17(6-11-23(30)29(4)5)20-9-10-21-19-8-7-18-16-26(27,28)15-14-24(18,2)22(19)12-13-25(20,21)3/h7,17,19-22H,6,8-16H2,1-5H3/t17?,19-,20+,21-,22-,24-,25+/m0/s1.
What are the key properties of 4-[(8S,9S,10R,13R,14S,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-dimethylpentanamide?
4-[(8S,9S,10R,13R,14S,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-dimethylpentanamide has a molecular weight of 421.62 g/mol, XLogP of 6.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8S,9S,10R,13R,14S,17R)-3,3-difluoro-10,13-dimethyl-1,2,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-N,N-dimethylpentanamide is sourced from PubChem (CID 170306022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).