(E)-N-[1-[(1R,4R,5S,6S)-4,6-dihydroxy-3,3,5-trimethyl-2-oxocyclohexyl]-1-hydroxy-3-methoxypropan-2-yl]-7-methoxy-9-methylhexadec-4-enamide

C31H57NO7 — CID 20847543

IUPAC(E)-N-[1-[(1R,4R,5S,6S)-4,6-dihydroxy-3,3,5-trimethyl-2-oxocyclohexyl]-1-hydroxy-3-methoxypropan-2-yl]-7-methoxy-9-methylhexadec-4-enamide
SMILESCCCCCCCC(C)CC(C/C=C/CCC(=O)NC(COC)C(O)[C@@H]1C(=O)C(C)(C)[C@H](O)[C@@H](C)[C@@H]1O)OC
InChIInChI=1S/C31H57NO7/c1-8-9-10-11-13-16-21(2)19-23(39-7)17-14-12-15-18-25(33)32-24(20-38-6)28(35)26-27(34)22(3)29(36)31(4,5)30(26)37/h12,14,21-24,26-29,34-36H,8-11,13,15-20H2,1-7H3,(H,32,33)/b14-12+/t21?,22-,23?,24?,26+,27-,28?,29+/m0/s1
InChIKeyOOOJZFAEKGDVGZ-CZBCKWEYSA-N
MW555.80 g/mol
LogP4.19
Rot. Bonds19

About (E)-N-[1-[(1R,4R,5S,6S)-4,6-dihydroxy-3,3,5-trimethyl-2-oxocyclohexyl]-1-hydroxy-3-methoxypropan-2-yl]-7-methoxy-9-methylhexadec-4-enamide

(E)-N-[1-[(1R,4R,5S,6S)-4,6-dihydroxy-3,3,5-trimethyl-2-oxocyclohexyl]-1-hydroxy-3-methoxypropan-2-yl]-7-methoxy-9-methylhexadec-4-enamide (PubChem CID 20847543) has the molecular formula C31H57NO7 and a molecular weight of 555.80 g/mol. Its IUPAC name is (E)-N-[1-[(1R,4R,5S,6S)-4,6-dihydroxy-3,3,5-trimethyl-2-oxocyclohexyl]-1-hydroxy-3-methoxypropan-2-yl]-7-methoxy-9-methylhexadec-4-enamide.

Molecular Properties

Compound Name(E)-N-[1-[(1R,4R,5S,6S)-4,6-dihydroxy-3,3,5-trimethyl-2-oxocyclohexyl]-1-hydroxy-3-methoxypropan-2-yl]-7-methoxy-9-methylhexadec-4-enamide
PubChem CID20847543
Molecular FormulaC31H57NO7
Molecular Weight555.80 g/mol
Exact Mass555.41
IUPAC Name(E)-N-[1-[(1R,4R,5S,6S)-4,6-dihydroxy-3,3,5-trimethyl-2-oxocyclohexyl]-1-hydroxy-3-methoxypropan-2-yl]-7-methoxy-9-methylhexadec-4-enamide
SMILESCCCCCCCC(C)CC(C/C=C/CCC(=O)NC(COC)C(O)[C@@H]1C(=O)C(C)(C)[C@H](O)[C@@H](C)[C@@H]1O)OC
InChIInChI=1S/C31H57NO7/c1-8-9-10-11-13-16-21(2)19-23(39-7)17-14-12-15-18-25(33)32-24(20-38-6)28(35)26-27(34)22(3)29(36)31(4,5)30(26)37/h12,14,21-24,26-29,34-36H,8-11,13,15-20H2,1-7H3,(H,32,33)/b14-12+/t21?,22-,23?,24?,26+,27-,28?,29+/m0/s1
InChIKeyOOOJZFAEKGDVGZ-CZBCKWEYSA-N
XLogP4.19
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.80
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-N-[1-[(1R,4R,5S,6S)-4,6-dihydroxy-3,3,5-trimethyl-2-oxocyclohexyl]-1-hydroxy-3-methoxypropan-2-yl]-7-methoxy-9-methylhexadec-4-enamide with MolForge

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Related Compounds

N-[(5S)-1,3-dihydroxy-5-methyloctadecan-2-yl]hexadecanamide
CID 172562923
methyl (2S,3S)-3-hydroxy-2-[[(Z)-octadec-9-enoyl]amino]butanoate
CID 169210967
(E)-N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-8-en-2-yl]hexacos-17-enamide
CID 134739668
(Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadecan-2-yl]triacont-19-enamide
CID 164506650
(Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetradecan-2-yl]henicos-9-enamide
CID 138188227
(Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydocosan-2-yl]octatriacont-21-enamide
CID 138246785
(Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]tetracos-11-enamide
CID 138118680
N-[(E,2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhenicos-8-en-2-yl]heptadecanamide
CID 134754540
N-[(E,2S,3R)-3-hydroxy-1-[(2S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadec-8-en-2-yl]hexadecanamide
CID 134718390
N-[(E,2S,3R)-3-hydroxy-1-[(2R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-8-en-2-yl]tridecanamide
CID 134754193
(Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]tricos-11-enamide
CID 138173318
(Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytriacontan-2-yl]octadec-11-enamide
CID 138234983

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-[(1R,4R,5S,6S)-4,6-dihydroxy-3,3,5-trimethyl-2-oxocyclohexyl]-1-hydroxy-3-methoxypropan-2-yl]-7-methoxy-9-methylhexadec-4-enamide?
The IUPAC name of (E)-N-[1-[(1R,4R,5S,6S)-4,6-dihydroxy-3,3,5-trimethyl-2-oxocyclohexyl]-1-hydroxy-3-methoxypropan-2-yl]-7-methoxy-9-methylhexadec-4-enamide (CID 20847543) is (E)-N-[1-[(1R,4R,5S,6S)-4,6-dihydroxy-3,3,5-trimethyl-2-oxocyclohexyl]-1-hydroxy-3-methoxypropan-2-yl]-7-methoxy-9-methylhexadec-4-enamide.
What is the SMILES notation for (E)-N-[1-[(1R,4R,5S,6S)-4,6-dihydroxy-3,3,5-trimethyl-2-oxocyclohexyl]-1-hydroxy-3-methoxypropan-2-yl]-7-methoxy-9-methylhexadec-4-enamide?
The canonical SMILES for (E)-N-[1-[(1R,4R,5S,6S)-4,6-dihydroxy-3,3,5-trimethyl-2-oxocyclohexyl]-1-hydroxy-3-methoxypropan-2-yl]-7-methoxy-9-methylhexadec-4-enamide is CCCCCCCC(C)CC(C/C=C/CCC(=O)NC(COC)C(O)[C@@H]1C(=O)C(C)(C)[C@H](O)[C@@H](C)[C@@H]1O)OC.
What is the InChIKey of (E)-N-[1-[(1R,4R,5S,6S)-4,6-dihydroxy-3,3,5-trimethyl-2-oxocyclohexyl]-1-hydroxy-3-methoxypropan-2-yl]-7-methoxy-9-methylhexadec-4-enamide?
The InChIKey is OOOJZFAEKGDVGZ-CZBCKWEYSA-N. The full InChI is InChI=1S/C31H57NO7/c1-8-9-10-11-13-16-21(2)19-23(39-7)17-14-12-15-18-25(33)32-24(20-38-6)28(35)26-27(34)22(3)29(36)31(4,5)30(26)37/h12,14,21-24,26-29,34-36H,8-11,13,15-20H2,1-7H3,(H,32,33)/b14-12+/t21?,22-,23?,24?,26+,27-,28?,29+/m0/s1.
What are the key properties of (E)-N-[1-[(1R,4R,5S,6S)-4,6-dihydroxy-3,3,5-trimethyl-2-oxocyclohexyl]-1-hydroxy-3-methoxypropan-2-yl]-7-methoxy-9-methylhexadec-4-enamide?
(E)-N-[1-[(1R,4R,5S,6S)-4,6-dihydroxy-3,3,5-trimethyl-2-oxocyclohexyl]-1-hydroxy-3-methoxypropan-2-yl]-7-methoxy-9-methylhexadec-4-enamide has a molecular weight of 555.80 g/mol, XLogP of 4.19, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-[(1R,4R,5S,6S)-4,6-dihydroxy-3,3,5-trimethyl-2-oxocyclohexyl]-1-hydroxy-3-methoxypropan-2-yl]-7-methoxy-9-methylhexadec-4-enamide is sourced from PubChem (CID 20847543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).