N-[1-[[(E)-6-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-2-enoyl]amino]but-3-ynyl]-2,2-dimethylhexanamide;methane;propan-1-amine

C41H73N3O3 — CID 142559631

IUPACN-[1-[[(E)-6-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-2-enoyl]amino]but-3-ynyl]-2,2-dimethylhexanamide;methane;propan-1-amine
SMILESC.C#CCC(NC(=O)/C=C/CCCC1CCC2C3C(O)CC4CCCCC4(C)C3CCC12C)NC(=O)C(C)(C)CCCC.CCCN
InChIInChI=1S/C37H60N2O3.C3H9N.CH4/c1-7-9-22-35(3,4)34(42)39-31(15-8-2)38-32(41)18-12-10-11-16-26-19-20-28-33-29(21-24-37(26,28)6)36(5)23-14-13-17-27(36)25-30(33)40;1-2-3-4;/h2,12,18,26-31,33,40H,7,9-11,13-17,19-25H2,1,3-6H3,(H,38,41)(H,39,42);2-4H2,1H3;1H4/b18-12+;;
InChIKeyQRXZXEUHLFDWCR-JKXROLASSA-N
MW656.05 g/mol
LogP8.52
Rot. Bonds13

About N-[1-[[(E)-6-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-2-enoyl]amino]but-3-ynyl]-2,2-dimethylhexanamide;methane;propan-1-amine

N-[1-[[(E)-6-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-2-enoyl]amino]but-3-ynyl]-2,2-dimethylhexanamide;methane;propan-1-amine (PubChem CID 142559631) has the molecular formula C41H73N3O3 and a molecular weight of 656.05 g/mol. Its IUPAC name is N-[1-[[(E)-6-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-2-enoyl]amino]but-3-ynyl]-2,2-dimethylhexanamide;methane;propan-1-amine.

Molecular Properties

Compound NameN-[1-[[(E)-6-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-2-enoyl]amino]but-3-ynyl]-2,2-dimethylhexanamide;methane;propan-1-amine
PubChem CID142559631
Molecular FormulaC41H73N3O3
Molecular Weight656.05 g/mol
Exact Mass655.57
IUPAC NameN-[1-[[(E)-6-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-2-enoyl]amino]but-3-ynyl]-2,2-dimethylhexanamide;methane;propan-1-amine
SMILESC.C#CCC(NC(=O)/C=C/CCCC1CCC2C3C(O)CC4CCCCC4(C)C3CCC12C)NC(=O)C(C)(C)CCCC.CCCN
InChIInChI=1S/C37H60N2O3.C3H9N.CH4/c1-7-9-22-35(3,4)34(42)39-31(15-8-2)38-32(41)18-12-10-11-16-26-19-20-28-33-29(21-24-37(26,28)6)36(5)23-14-13-17-27(36)25-30(33)40;1-2-3-4;/h2,12,18,26-31,33,40H,7,9-11,13-17,19-25H2,1,3-6H3,(H,38,41)(H,39,42);2-4H2,1H3;1H4/b18-12+;;
InChIKeyQRXZXEUHLFDWCR-JKXROLASSA-N
XLogP8.52
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.05
LogP ≤ 58.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[1-[[(E)-6-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-2-enoyl]amino]but-3-ynyl]-2,2-dimethylhexanamide;methane;propan-1-amine with MolForge

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Related Compounds

5-amino-N-[1-[[(E)-6-(6,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-2-enoyl]amino]but-3-ynyl]-2,4,4-trimethylpentanamide;methane
CID 142559646
(E)-N-(aminomethyl)-6-(6,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-2-enamide;methane
CID 142559626
4-[(8S)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoic acid
CID 138654434
(E)-N-(aminomethyl)-6-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-2-enamide
CID 142559611
ethanol;17-(6-hydroxyhexyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 144967343
2-[4-[(8S,9R,13R,17S)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoylamino]ethanesulfonic acid
CID 121245681
1-(4-tert-butylphenyl)sulfinyl-3-[3-[(17R)-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propyl]urea
CID 130382815
4-[(5S,7R,8S,10S,13R,17S)-7-(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-ol
CID 166698786
4-[(7R)-7-(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butan-1-ol;methanamine;methanol;propane
CID 144664041
(6R)-6-[(3R,5S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-ethylhept-2-enamide
CID 158122434
N-[2-amino-1-(propanoylamino)ethyl]-7-formamido-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide;17-butyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-6,7-diol;3,3-dimethylhept-1-yne;methane
CID 142559671
17-[3-(6,7-difluoroquinazolin-2-yl)propyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 167510340

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(E)-6-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-2-enoyl]amino]but-3-ynyl]-2,2-dimethylhexanamide;methane;propan-1-amine?
The IUPAC name of N-[1-[[(E)-6-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-2-enoyl]amino]but-3-ynyl]-2,2-dimethylhexanamide;methane;propan-1-amine (CID 142559631) is N-[1-[[(E)-6-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-2-enoyl]amino]but-3-ynyl]-2,2-dimethylhexanamide;methane;propan-1-amine.
What is the SMILES notation for N-[1-[[(E)-6-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-2-enoyl]amino]but-3-ynyl]-2,2-dimethylhexanamide;methane;propan-1-amine?
The canonical SMILES for N-[1-[[(E)-6-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-2-enoyl]amino]but-3-ynyl]-2,2-dimethylhexanamide;methane;propan-1-amine is C.C#CCC(NC(=O)/C=C/CCCC1CCC2C3C(O)CC4CCCCC4(C)C3CCC12C)NC(=O)C(C)(C)CCCC.CCCN.
What is the InChIKey of N-[1-[[(E)-6-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-2-enoyl]amino]but-3-ynyl]-2,2-dimethylhexanamide;methane;propan-1-amine?
The InChIKey is QRXZXEUHLFDWCR-JKXROLASSA-N. The full InChI is InChI=1S/C37H60N2O3.C3H9N.CH4/c1-7-9-22-35(3,4)34(42)39-31(15-8-2)38-32(41)18-12-10-11-16-26-19-20-28-33-29(21-24-37(26,28)6)36(5)23-14-13-17-27(36)25-30(33)40;1-2-3-4;/h2,12,18,26-31,33,40H,7,9-11,13-17,19-25H2,1,3-6H3,(H,38,41)(H,39,42);2-4H2,1H3;1H4/b18-12+;;.
What are the key properties of N-[1-[[(E)-6-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-2-enoyl]amino]but-3-ynyl]-2,2-dimethylhexanamide;methane;propan-1-amine?
N-[1-[[(E)-6-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-2-enoyl]amino]but-3-ynyl]-2,2-dimethylhexanamide;methane;propan-1-amine has a molecular weight of 656.05 g/mol, XLogP of 8.52, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[(E)-6-(7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)hex-2-enoyl]amino]but-3-ynyl]-2,2-dimethylhexanamide;methane;propan-1-amine is sourced from PubChem (CID 142559631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).