N-[3-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phenyl]-2-methylbutanamide

C39H59NO2 — CID 22976595

IUPACN-[3-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phenyl]-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1cccc(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)/C=C/C(C)C(C)C)CCC43)C2)c1
InChIInChI=1S/C39H59NO2/c1-9-26(4)37(41)40-30-11-10-12-31(24-30)42-32-19-21-38(7)29(23-32)15-16-33-35-18-17-34(39(35,8)22-20-36(33)38)28(6)14-13-27(5)25(2)3/h10-15,24-28,32-36H,9,16-23H2,1-8H3,(H,40,41)/b14-13+
InChIKeyMIANVTJARCTARK-BUHFOSPRSA-N
MW573.91 g/mol
LogP10.48
Rot. Bonds9

About N-[3-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phenyl]-2-methylbutanamide

N-[3-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phenyl]-2-methylbutanamide (PubChem CID 22976595) has the molecular formula C39H59NO2 and a molecular weight of 573.91 g/mol. Its IUPAC name is N-[3-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phenyl]-2-methylbutanamide.

Molecular Properties

Compound NameN-[3-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phenyl]-2-methylbutanamide
PubChem CID22976595
Molecular FormulaC39H59NO2
Molecular Weight573.91 g/mol
Exact Mass573.45
IUPAC NameN-[3-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phenyl]-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1cccc(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)/C=C/C(C)C(C)C)CCC43)C2)c1
InChIInChI=1S/C39H59NO2/c1-9-26(4)37(41)40-30-11-10-12-31(24-30)42-32-19-21-38(7)29(23-32)15-16-33-35-18-17-34(39(35,8)22-20-36(33)38)28(6)14-13-27(5)25(2)3/h10-15,24-28,32-36H,9,16-23H2,1-8H3,(H,40,41)/b14-13+
InChIKeyMIANVTJARCTARK-BUHFOSPRSA-N
XLogP10.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.91
LogP ≤ 510.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[3-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phenyl]-2-methylbutanamide with MolForge

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Related Compounds

[(3S,8R,9R,10R,13S,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 125036681
[17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate
CID 86159635
[(3S,10R,13R,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] phenyl carbonate
CID 18652152
[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 12945161
[17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 5363284
(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 5283660
2-[[(3S,10R,13R,17R)-17-[(E,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]acetic acid
CID 11442792
[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 134812575
methyl 3-[3-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]naphthalen-2-yl]naphthalene-2-carboxylate
CID 102342476
[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
CID 91700844
(Z)-4-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobut-2-enoic acid
CID 5381288
(3R,8S,9S,10R,13R,14R,17S)-17-[(E,2R,5R)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-3-propoxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 124917391

Frequently Asked Questions

What is the IUPAC name of N-[3-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phenyl]-2-methylbutanamide?
The IUPAC name of N-[3-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phenyl]-2-methylbutanamide (CID 22976595) is N-[3-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phenyl]-2-methylbutanamide.
What is the SMILES notation for N-[3-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phenyl]-2-methylbutanamide?
The canonical SMILES for N-[3-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phenyl]-2-methylbutanamide is CCC(C)C(=O)Nc1cccc(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)/C=C/C(C)C(C)C)CCC43)C2)c1.
What is the InChIKey of N-[3-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phenyl]-2-methylbutanamide?
The InChIKey is MIANVTJARCTARK-BUHFOSPRSA-N. The full InChI is InChI=1S/C39H59NO2/c1-9-26(4)37(41)40-30-11-10-12-31(24-30)42-32-19-21-38(7)29(23-32)15-16-33-35-18-17-34(39(35,8)22-20-36(33)38)28(6)14-13-27(5)25(2)3/h10-15,24-28,32-36H,9,16-23H2,1-8H3,(H,40,41)/b14-13+.
What are the key properties of N-[3-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phenyl]-2-methylbutanamide?
N-[3-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phenyl]-2-methylbutanamide has a molecular weight of 573.91 g/mol, XLogP of 10.48, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[17-[(E)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]phenyl]-2-methylbutanamide is sourced from PubChem (CID 22976595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).