(14R)-7-(5-hydroxy-2-methylcyclohexen-1-yl)-14-methyl-13-[(2R)-6-methylheptan-2-yl]-4-phenyl-2,4,6-triazatetracyclo[7.7.0.02,6.010,14]hexadec-8-ene-3,5-dione

C35H49N3O3 — CID 140937759

IUPAC(14R)-7-(5-hydroxy-2-methylcyclohexen-1-yl)-14-methyl-13-[(2R)-6-methylheptan-2-yl]-4-phenyl-2,4,6-triazatetracyclo[7.7.0.02,6.010,14]hexadec-8-ene-3,5-dione
SMILESCC1=C(C2C=C3C(CC[C@@]4(C)C3CCC4[C@H](C)CCCC(C)C)n3c(=O)n(-c4ccccc4)c(=O)n32)CC(O)CC1
InChIInChI=1S/C35H49N3O3/c1-22(2)10-9-11-24(4)29-16-17-30-28-21-32(27-20-26(39)15-14-23(27)3)38-34(41)36(25-12-7-6-8-13-25)33(40)37(38)31(28)18-19-35(29,30)5/h6-8,12-13,21-22,24,26,29-32,39H,9-11,14-20H2,1-5H3/t24-,26?,29?,30?,31?,32?,35-/m1/s1
InChIKeyQPGFPLZXDMZGCV-OATVFIMFSA-N
MW559.80 g/mol
LogP6.97
Rot. Bonds7

About (14R)-7-(5-hydroxy-2-methylcyclohexen-1-yl)-14-methyl-13-[(2R)-6-methylheptan-2-yl]-4-phenyl-2,4,6-triazatetracyclo[7.7.0.02,6.010,14]hexadec-8-ene-3,5-dione

(14R)-7-(5-hydroxy-2-methylcyclohexen-1-yl)-14-methyl-13-[(2R)-6-methylheptan-2-yl]-4-phenyl-2,4,6-triazatetracyclo[7.7.0.02,6.010,14]hexadec-8-ene-3,5-dione (PubChem CID 140937759) has the molecular formula C35H49N3O3 and a molecular weight of 559.80 g/mol. Its IUPAC name is (14R)-7-(5-hydroxy-2-methylcyclohexen-1-yl)-14-methyl-13-[(2R)-6-methylheptan-2-yl]-4-phenyl-2,4,6-triazatetracyclo[7.7.0.02,6.010,14]hexadec-8-ene-3,5-dione.

Molecular Properties

Compound Name(14R)-7-(5-hydroxy-2-methylcyclohexen-1-yl)-14-methyl-13-[(2R)-6-methylheptan-2-yl]-4-phenyl-2,4,6-triazatetracyclo[7.7.0.02,6.010,14]hexadec-8-ene-3,5-dione
PubChem CID140937759
Molecular FormulaC35H49N3O3
Molecular Weight559.80 g/mol
Exact Mass559.38
IUPAC Name(14R)-7-(5-hydroxy-2-methylcyclohexen-1-yl)-14-methyl-13-[(2R)-6-methylheptan-2-yl]-4-phenyl-2,4,6-triazatetracyclo[7.7.0.02,6.010,14]hexadec-8-ene-3,5-dione
SMILESCC1=C(C2C=C3C(CC[C@@]4(C)C3CCC4[C@H](C)CCCC(C)C)n3c(=O)n(-c4ccccc4)c(=O)n32)CC(O)CC1
InChIInChI=1S/C35H49N3O3/c1-22(2)10-9-11-24(4)29-16-17-30-28-21-32(27-20-26(39)15-14-23(27)3)38-34(41)36(25-12-7-6-8-13-25)33(40)37(38)31(28)18-19-35(29,30)5/h6-8,12-13,21-22,24,26,29-32,39H,9-11,14-20H2,1-5H3/t24-,26?,29?,30?,31?,32?,35-/m1/s1
InChIKeyQPGFPLZXDMZGCV-OATVFIMFSA-N
XLogP6.97
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.80
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (14R)-7-(5-hydroxy-2-methylcyclohexen-1-yl)-14-methyl-13-[(2R)-6-methylheptan-2-yl]-4-phenyl-2,4,6-triazatetracyclo[7.7.0.02,6.010,14]hexadec-8-ene-3,5-dione with MolForge

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Related Compounds

(1S,7R,10R,13R,14R)-7-[(3S,5R)-3,5-dihydroxy-2-methylcyclohexen-1-yl]-14-methyl-13-[(2R)-6-methylheptan-2-yl]-4-phenyl-2,4,6-triazatetracyclo[7.7.0.02,6.010,14]hexadec-8-ene-3,5-dione
CID 98242874
10-[(E)-[(7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-7-hydroxy-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazine-1,3-dione;10-[(E)-[(7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]methyl]-7-hydroxy-2-phenyl-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[1,2-b]phthalazine-1,3-dione
CID 158362929
(1S)-3-[2-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethenyl]-4-methylcyclohex-3-en-1-ol
CID 5283716
(10S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 70834087
[(3S,5R,6S,9S,10R,13R,14R,17R)-3,5-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-yl] benzoate
CID 91703478
(3S,5S,6R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 22212667
(3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 170325755
(1R,3aS,3bR,9aR,9bR,11aR)-9a,11a-dimethyl-1-[(2S)-6-methylheptan-2-yl]-6-phenyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 92954774
9a,11a-dimethyl-1-(6-methylheptan-2-yl)-6-phenyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-7-one
CID 3535786
(3R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 56625046
(3S,10S,13R,14R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 6400602
(3S,5S,6S,10S,13R)-5,6-dideuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 134979494

Frequently Asked Questions

What is the IUPAC name of (14R)-7-(5-hydroxy-2-methylcyclohexen-1-yl)-14-methyl-13-[(2R)-6-methylheptan-2-yl]-4-phenyl-2,4,6-triazatetracyclo[7.7.0.02,6.010,14]hexadec-8-ene-3,5-dione?
The IUPAC name of (14R)-7-(5-hydroxy-2-methylcyclohexen-1-yl)-14-methyl-13-[(2R)-6-methylheptan-2-yl]-4-phenyl-2,4,6-triazatetracyclo[7.7.0.02,6.010,14]hexadec-8-ene-3,5-dione (CID 140937759) is (14R)-7-(5-hydroxy-2-methylcyclohexen-1-yl)-14-methyl-13-[(2R)-6-methylheptan-2-yl]-4-phenyl-2,4,6-triazatetracyclo[7.7.0.02,6.010,14]hexadec-8-ene-3,5-dione.
What is the SMILES notation for (14R)-7-(5-hydroxy-2-methylcyclohexen-1-yl)-14-methyl-13-[(2R)-6-methylheptan-2-yl]-4-phenyl-2,4,6-triazatetracyclo[7.7.0.02,6.010,14]hexadec-8-ene-3,5-dione?
The canonical SMILES for (14R)-7-(5-hydroxy-2-methylcyclohexen-1-yl)-14-methyl-13-[(2R)-6-methylheptan-2-yl]-4-phenyl-2,4,6-triazatetracyclo[7.7.0.02,6.010,14]hexadec-8-ene-3,5-dione is CC1=C(C2C=C3C(CC[C@@]4(C)C3CCC4[C@H](C)CCCC(C)C)n3c(=O)n(-c4ccccc4)c(=O)n32)CC(O)CC1.
What is the InChIKey of (14R)-7-(5-hydroxy-2-methylcyclohexen-1-yl)-14-methyl-13-[(2R)-6-methylheptan-2-yl]-4-phenyl-2,4,6-triazatetracyclo[7.7.0.02,6.010,14]hexadec-8-ene-3,5-dione?
The InChIKey is QPGFPLZXDMZGCV-OATVFIMFSA-N. The full InChI is InChI=1S/C35H49N3O3/c1-22(2)10-9-11-24(4)29-16-17-30-28-21-32(27-20-26(39)15-14-23(27)3)38-34(41)36(25-12-7-6-8-13-25)33(40)37(38)31(28)18-19-35(29,30)5/h6-8,12-13,21-22,24,26,29-32,39H,9-11,14-20H2,1-5H3/t24-,26?,29?,30?,31?,32?,35-/m1/s1.
What are the key properties of (14R)-7-(5-hydroxy-2-methylcyclohexen-1-yl)-14-methyl-13-[(2R)-6-methylheptan-2-yl]-4-phenyl-2,4,6-triazatetracyclo[7.7.0.02,6.010,14]hexadec-8-ene-3,5-dione?
(14R)-7-(5-hydroxy-2-methylcyclohexen-1-yl)-14-methyl-13-[(2R)-6-methylheptan-2-yl]-4-phenyl-2,4,6-triazatetracyclo[7.7.0.02,6.010,14]hexadec-8-ene-3,5-dione has a molecular weight of 559.80 g/mol, XLogP of 6.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (14R)-7-(5-hydroxy-2-methylcyclohexen-1-yl)-14-methyl-13-[(2R)-6-methylheptan-2-yl]-4-phenyl-2,4,6-triazatetracyclo[7.7.0.02,6.010,14]hexadec-8-ene-3,5-dione is sourced from PubChem (CID 140937759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).