CID 58329784

C36H48NO6 — CID 58329784

IUPAC—
SMILES[CH][C@@](O)(C(=O)O)[C@H](/C=C/CCCCCCC(=O)CCCCCCC)C(=O)N[CH]Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C36H48NO6/c1-3-4-5-8-14-19-31(38)20-15-9-6-7-10-16-21-33(36(2,42)35(40)41)34(39)37-27-26-29-22-24-32(25-23-29)43-28-30-17-12-11-13-18-30/h2,11-13,16-18,21-25,27,33,42H,3-10,14-15,19-20,26,28H2,1H3,(H,37,39)(H,40,41)/b21-16+/t33-,36+/m1/s1
InChIKeyXAYPPNBKSNPRCS-NRVJBKQNSA-N
MW590.78 g/mol
LogP7.06
Rot. Bonds23

About CID 58329784

CID 58329784 (PubChem CID 58329784) has the molecular formula C36H48NO6 and a molecular weight of 590.78 g/mol.

Molecular Properties

Compound NameCID 58329784
PubChem CID58329784
Molecular FormulaC36H48NO6
Molecular Weight590.78 g/mol
Exact Mass590.35
IUPAC Name—
SMILES[CH][C@@](O)(C(=O)O)[C@H](/C=C/CCCCCCC(=O)CCCCCCC)C(=O)N[CH]Cc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C36H48NO6/c1-3-4-5-8-14-19-31(38)20-15-9-6-7-10-16-21-33(36(2,42)35(40)41)34(39)37-27-26-29-22-24-32(25-23-29)43-28-30-17-12-11-13-18-30/h2,11-13,16-18,21-25,27,33,42H,3-10,14-15,19-20,26,28H2,1H3,(H,37,39)(H,40,41)/b21-16+/t33-,36+/m1/s1
InChIKeyXAYPPNBKSNPRCS-NRVJBKQNSA-N
XLogP7.06
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.78
LogP ≤ 57.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 58329783
CID 58329783
CID 58329811
CID 58329811
(2S,3S)-2-hydroxy-2-methyl-12-oxo-3-[2-(4-prop-2-enoxyphenyl)ethylcarbamoyl]nonadec-4-enoic acid
CID 123838391
(2S)-2-[(E,2R)-1-[[(1S)-2-[4-[3-(benzylamino)propoxy]phenyl]-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 135707746
(2S)-2-[(E,2R)-1-[[(1S)-1-carboxy-2-(4-phenoxyphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 135707719
(E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-methoxy-1-oxopropan-2-yl]carbamoyl]-2-(2-fluoroethyl)-2-hydroxy-12-oxononadec-4-enoic acid
CID 90060215
(2S,3S)-3-[2-(4-chlorophenyl)ethylcarbamoyl]-2-hydroxy-2-methyl-12-oxononadec-4-enoic acid
CID 123725331
(2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-2-hydroxy-12-oxononadec-4-enoic acid
CID 154334407
(E,2S,3S)-3-[[(2S)-3-(4-butoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-2-(2,2-difluoroethyl)-2-hydroxy-12-oxononadec-4-enoic acid
CID 118157360
(E,3S,4S)-4-[[(1S)-1-carboxy-2-(4-phenoxyphenyl)ethyl]carbamoyl]-3-hydroxy-3-methyl-13-oxoicos-5-enoic acid
CID 58696495
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,13-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 58696466
(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxoicos-3-en-2-yl]-2-hydroxybutanedioic acid
CID 123488896

Frequently Asked Questions

What is the IUPAC name of CID 58329784?
The IUPAC name of CID 58329784 (CID 58329784) is not available.
What is the SMILES notation for CID 58329784?
The canonical SMILES for CID 58329784 is [CH][C@@](O)(C(=O)O)[C@H](/C=C/CCCCCCC(=O)CCCCCCC)C(=O)N[CH]Cc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of CID 58329784?
The InChIKey is XAYPPNBKSNPRCS-NRVJBKQNSA-N. The full InChI is InChI=1S/C36H48NO6/c1-3-4-5-8-14-19-31(38)20-15-9-6-7-10-16-21-33(36(2,42)35(40)41)34(39)37-27-26-29-22-24-32(25-23-29)43-28-30-17-12-11-13-18-30/h2,11-13,16-18,21-25,27,33,42H,3-10,14-15,19-20,26,28H2,1H3,(H,37,39)(H,40,41)/b21-16+/t33-,36+/m1/s1.
What are the key properties of CID 58329784?
CID 58329784 has a molecular weight of 590.78 g/mol, XLogP of 7.06, 23 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58329784 is sourced from PubChem (CID 58329784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).