methyl 2-[[7-[(1R,2R,3R)-2-[(3R,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoyl]amino]acetate

C35H57NO9 — CID 57264734

IUPACmethyl 2-[[7-[(1R,2R,3R)-2-[(3R,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoyl]amino]acetate
SMILESCCCC[C@H](C)C[C@H](C=C[C@H]1[C@H](OC2CCCCO2)CC(=O)[C@@H]1CC(=O)CCCCC(=O)NCC(=O)OC)OC1CCCCO1
InChIInChI=1S/C35H57NO9/c1-4-5-12-25(2)21-27(44-34-15-8-10-19-42-34)17-18-28-29(30(38)23-31(28)45-35-16-9-11-20-43-35)22-26(37)13-6-7-14-32(39)36-24-33(40)41-3/h17-18,25,27-29,31,34-35H,4-16,19-24H2,1-3H3,(H,36,39)/t25-,27-,28+,29+,31+,34?,35?/m0/s1
InChIKeyDAKZQNMELGUVEZ-XDOKCUSGSA-N
MW635.84 g/mol
LogP5.60
Rot. Bonds20

About methyl 2-[[7-[(1R,2R,3R)-2-[(3R,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoyl]amino]acetate

methyl 2-[[7-[(1R,2R,3R)-2-[(3R,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoyl]amino]acetate (PubChem CID 57264734) has the molecular formula C35H57NO9 and a molecular weight of 635.84 g/mol. Its IUPAC name is methyl 2-[[7-[(1R,2R,3R)-2-[(3R,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[7-[(1R,2R,3R)-2-[(3R,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoyl]amino]acetate
PubChem CID57264734
Molecular FormulaC35H57NO9
Molecular Weight635.84 g/mol
Exact Mass635.40
IUPAC Namemethyl 2-[[7-[(1R,2R,3R)-2-[(3R,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoyl]amino]acetate
SMILESCCCC[C@H](C)C[C@H](C=C[C@H]1[C@H](OC2CCCCO2)CC(=O)[C@@H]1CC(=O)CCCCC(=O)NCC(=O)OC)OC1CCCCO1
InChIInChI=1S/C35H57NO9/c1-4-5-12-25(2)21-27(44-34-15-8-10-19-42-34)17-18-28-29(30(38)23-31(28)45-35-16-9-11-20-43-35)22-26(37)13-6-7-14-32(39)36-24-33(40)41-3/h17-18,25,27-29,31,34-35H,4-16,19-24H2,1-3H3,(H,36,39)/t25-,27-,28+,29+,31+,34?,35?/m0/s1
InChIKeyDAKZQNMELGUVEZ-XDOKCUSGSA-N
XLogP5.60
TPSA126.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.84
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[[7-[(1R,2R,3R)-2-[(3R,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoyl]amino]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 7-[(1R,2R,3R)-2-[(3S,5S)-5-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoate
CID 57167631
7-[(1R,2R,3R)-2-[(3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoic acid
CID 56627510
methyl 7-[(1R,2R,3R)-2-[(3R)-4-(3-chlorophenoxy)-3-(oxan-2-yloxy)but-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoate
CID 54328157
methyl 7-[(1R,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(E,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-methylnon-1-enyl]-5-oxocyclopentyl]-6-oxoheptanoate
CID 10770403
(3aR,4R,5R,6aS)-4-[(E,3S,5S)-5-methyl-3-[(2R)-oxan-2-yl]oxynon-1-enyl]-5-[(2R)-oxan-2-yl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 86332214
(3aR,4R,5R,6aS)-4-[(E,3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-5-(oxan-2-yloxy)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 71463687
methyl 7-[(1R,2R,3R)-2-[(E,3R)-4,4-dimethyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-3-hydroxyheptanoate
CID 13055586
[(1R,2R,3R,4S)-3-[(Z)-7-methoxy-7-oxohept-2-enyl]-2-[(E,3S,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-4-(oxan-2-yloxy)cyclopentyl] benzoate
CID 70478991
methyl 7-[2-[(4S)-4-methyl-4-triethylsilyloxyoct-1-enyl]-3-[(2R)-oxan-2-yl]oxy-5-oxocyclopentyl]heptanoate
CID 70634653
methyl 7-[(1R,2R,3R)-2-(8-hydroxyoct-1-enyl)-3-(oxan-2-yloxy)-5-oxocyclopentyl]heptanoate
CID 70627792
(Z)-7-[(1R,2R,3R)-2-[(E)-8-methoxy-4-methyl-3-(oxan-2-yloxy)oct-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]hept-5-enoic acid
CID 70576514
methyl (5E)-5-[(3aS,4S,5R,6aS)-5-(oxan-2-yloxy)-4-[(Z,3S)-3-(oxan-2-yloxy)oct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoate
CID 70409256

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[7-[(1R,2R,3R)-2-[(3R,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoyl]amino]acetate?
The IUPAC name of methyl 2-[[7-[(1R,2R,3R)-2-[(3R,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoyl]amino]acetate (CID 57264734) is methyl 2-[[7-[(1R,2R,3R)-2-[(3R,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[7-[(1R,2R,3R)-2-[(3R,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoyl]amino]acetate?
The canonical SMILES for methyl 2-[[7-[(1R,2R,3R)-2-[(3R,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoyl]amino]acetate is CCCC[C@H](C)C[C@H](C=C[C@H]1[C@H](OC2CCCCO2)CC(=O)[C@@H]1CC(=O)CCCCC(=O)NCC(=O)OC)OC1CCCCO1.
What is the InChIKey of methyl 2-[[7-[(1R,2R,3R)-2-[(3R,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoyl]amino]acetate?
The InChIKey is DAKZQNMELGUVEZ-XDOKCUSGSA-N. The full InChI is InChI=1S/C35H57NO9/c1-4-5-12-25(2)21-27(44-34-15-8-10-19-42-34)17-18-28-29(30(38)23-31(28)45-35-16-9-11-20-43-35)22-26(37)13-6-7-14-32(39)36-24-33(40)41-3/h17-18,25,27-29,31,34-35H,4-16,19-24H2,1-3H3,(H,36,39)/t25-,27-,28+,29+,31+,34?,35?/m0/s1.
What are the key properties of methyl 2-[[7-[(1R,2R,3R)-2-[(3R,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoyl]amino]acetate?
methyl 2-[[7-[(1R,2R,3R)-2-[(3R,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoyl]amino]acetate has a molecular weight of 635.84 g/mol, XLogP of 5.60, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[7-[(1R,2R,3R)-2-[(3R,5S)-5-methyl-3-(oxan-2-yloxy)non-1-enyl]-3-(oxan-2-yloxy)-5-oxocyclopentyl]-6-oxoheptanoyl]amino]acetate is sourced from PubChem (CID 57264734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).