N-[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]-7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-N-methylheptanamide

C29H45NO7 — CID 91483277

IUPACN-[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]-7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-N-methylheptanamide
SMILESCCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)N(C)C(O)Cc1ccc(O)c(O)c1
InChIInChI=1S/C29H45NO7/c1-3-4-7-10-21(31)14-15-23-22(25(33)19-26(23)34)11-8-5-6-9-12-28(36)30(2)29(37)18-20-13-16-24(32)27(35)17-20/h13-17,21-23,26,29,31-32,34-35,37H,3-12,18-19H2,1-2H3/t21-,22+,23+,26+,29?/m0/s1
InChIKeyRXZZKPUSVHUZIM-VFQXZORBSA-N
MW519.68 g/mol
LogP3.82
Rot. Bonds16

About N-[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]-7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-N-methylheptanamide

N-[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]-7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-N-methylheptanamide (PubChem CID 91483277) has the molecular formula C29H45NO7 and a molecular weight of 519.68 g/mol. Its IUPAC name is N-[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]-7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-N-methylheptanamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]-7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-N-methylheptanamide
PubChem CID91483277
Molecular FormulaC29H45NO7
Molecular Weight519.68 g/mol
Exact Mass519.32
IUPAC NameN-[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]-7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-N-methylheptanamide
SMILESCCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)N(C)C(O)Cc1ccc(O)c(O)c1
InChIInChI=1S/C29H45NO7/c1-3-4-7-10-21(31)14-15-23-22(25(33)19-26(23)34)11-8-5-6-9-12-28(36)30(2)29(37)18-20-13-16-24(32)27(35)17-20/h13-17,21-23,26,29,31-32,34-35,37H,3-12,18-19H2,1-2H3/t21-,22+,23+,26+,29?/m0/s1
InChIKeyRXZZKPUSVHUZIM-VFQXZORBSA-N
XLogP3.82
TPSA138.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.68
LogP ≤ 53.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]-N-[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]-N-methylhept-5-enamide
CID 59663873
7-[(1S,2R,3S)-3-hydroxy-2-[(3R)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 91460085
7-[(1S,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 5283212
(E,8S)-8-hydroxy-10-[(1S,2R,5S)-5-hydroxy-3-oxo-2-pentylcyclopentyl]dec-9-enoic acid
CID 171116277
(E,8R)-8-hydroxy-10-[(1R,2S,5S)-5-hydroxy-3-oxo-2-pentylcyclopentyl]dec-9-enoic acid
CID 171116272
7-[(2R,3S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)-5-oxocyclopentyl]heptanoic acid
CID 171152416
(2R,3R,4R)-4-hydroxy-3-[(E)-3-hydroxyoct-1-enyl]-2-(8-hydroxy-7-oxooctyl)cyclopentan-1-one
CID 70574031
7-[3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid
CID 70636283
7-[(1R,2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 20849127
5-[(1S,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentanoic acid
CID 171116178
5-[(1R,2S,3S)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]pentanoic acid
CID 125334450
ethyl 7-[(2R)-3-hydroxy-2-[(E)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoate
CID 155114583

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]-7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-N-methylheptanamide?
The IUPAC name of N-[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]-7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-N-methylheptanamide (CID 91483277) is N-[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]-7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-N-methylheptanamide.
What is the SMILES notation for N-[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]-7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-N-methylheptanamide?
The canonical SMILES for N-[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]-7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-N-methylheptanamide is CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)N(C)C(O)Cc1ccc(O)c(O)c1.
What is the InChIKey of N-[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]-7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-N-methylheptanamide?
The InChIKey is RXZZKPUSVHUZIM-VFQXZORBSA-N. The full InChI is InChI=1S/C29H45NO7/c1-3-4-7-10-21(31)14-15-23-22(25(33)19-26(23)34)11-8-5-6-9-12-28(36)30(2)29(37)18-20-13-16-24(32)27(35)17-20/h13-17,21-23,26,29,31-32,34-35,37H,3-12,18-19H2,1-2H3/t21-,22+,23+,26+,29?/m0/s1.
What are the key properties of N-[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]-7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-N-methylheptanamide?
N-[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]-7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-N-methylheptanamide has a molecular weight of 519.68 g/mol, XLogP of 3.82, 16 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydroxyphenyl)-1-hydroxyethyl]-7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]-N-methylheptanamide is sourced from PubChem (CID 91483277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).