methyl 7-[(1R,2R,3R,5S)-5-azido-3-hydroxy-2-[(3R,5S)-3-hydroxy-5-methylnon-1-enyl]cyclopentyl]hept-5-enoate

C23H39N3O4 — CID 57030729

IUPACmethyl 7-[(1R,2R,3R,5S)-5-azido-3-hydroxy-2-[(3R,5S)-3-hydroxy-5-methylnon-1-enyl]cyclopentyl]hept-5-enoate
SMILESCCCC[C@H](C)C[C@@H](O)C=C[C@@H]1[C@@H](CC=CCCCC(=O)OC)[C@@H](N=[N+]=[N-])C[C@H]1O
InChIInChI=1S/C23H39N3O4/c1-4-5-10-17(2)15-18(27)13-14-20-19(21(25-26-24)16-22(20)28)11-8-6-7-9-12-23(29)30-3/h6,8,13-14,17-22,27-28H,4-5,7,9-12,15-16H2,1-3H3/t17-,18-,19+,20+,21-,22+/m0/s1
InChIKeyWLBVYZGLAHTHQN-QANWUKQVSA-N
MW421.58 g/mol
LogP5.09
Rot. Bonds14

About methyl 7-[(1R,2R,3R,5S)-5-azido-3-hydroxy-2-[(3R,5S)-3-hydroxy-5-methylnon-1-enyl]cyclopentyl]hept-5-enoate

methyl 7-[(1R,2R,3R,5S)-5-azido-3-hydroxy-2-[(3R,5S)-3-hydroxy-5-methylnon-1-enyl]cyclopentyl]hept-5-enoate (PubChem CID 57030729) has the molecular formula C23H39N3O4 and a molecular weight of 421.58 g/mol. Its IUPAC name is methyl 7-[(1R,2R,3R,5S)-5-azido-3-hydroxy-2-[(3R,5S)-3-hydroxy-5-methylnon-1-enyl]cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl 7-[(1R,2R,3R,5S)-5-azido-3-hydroxy-2-[(3R,5S)-3-hydroxy-5-methylnon-1-enyl]cyclopentyl]hept-5-enoate
PubChem CID57030729
Molecular FormulaC23H39N3O4
Molecular Weight421.58 g/mol
Exact Mass421.29
IUPAC Namemethyl 7-[(1R,2R,3R,5S)-5-azido-3-hydroxy-2-[(3R,5S)-3-hydroxy-5-methylnon-1-enyl]cyclopentyl]hept-5-enoate
SMILESCCCC[C@H](C)C[C@@H](O)C=C[C@@H]1[C@@H](CC=CCCCC(=O)OC)[C@@H](N=[N+]=[N-])C[C@H]1O
InChIInChI=1S/C23H39N3O4/c1-4-5-10-17(2)15-18(27)13-14-20-19(21(25-26-24)16-22(20)28)11-8-6-7-9-12-23(29)30-3/h6,8,13-14,17-22,27-28H,4-5,7,9-12,15-16H2,1-3H3/t17-,18-,19+,20+,21-,22+/m0/s1
InChIKeyWLBVYZGLAHTHQN-QANWUKQVSA-N
XLogP5.09
TPSA115.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.58
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 7-[(1R,2R,3R,5S)-5-azido-3-hydroxy-2-[(3R,5S)-3-hydroxy-5-methylnon-1-enyl]cyclopentyl]hept-5-enoate with MolForge

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Related Compounds

methyl (E)-7-[(1R,2S,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoate
CID 11921381
methyl 7-[(1R,2R,3R,5S)-5-bromo-3-hydroxy-2-[(3S)-3-hydroxy-4-methyloct-1-enyl]cyclopentyl]hept-5-enoate
CID 56634510
methyl 7-[(1R,2R,3R,5R)-5-fluoro-2-[(3R)-4-fluoro-3-hydroxyoct-1-enyl]-3-hydroxycyclopentyl]hept-5-enoate
CID 54178330
methyl (Z)-7-[(1R,2R,3R,5S)-5-hydroxy-2-[(E,3S,5S)-3-hydroxy-5-methyldec-1-enyl]-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 70578013
methyl 7-[(1R,2S)-3-hydroxy-2-(3-hydroxyoct-1-enyl)cyclopentyl]hept-5-enoate
CID 70464286
methyl 5-[(3aS,5R,6R,6aS)-5-hydroxy-6-[(E,3S,5S)-3-hydroxy-5-methylnon-1-enyl]-1,3a,4,5,6,6a-hexahydropentalen-2-yl]pentanoate
CID 21038434
methyl (Z)-7-[(1R,2R,3R,5S)-5-acetylsulfanyl-3-hydroxy-2-[(E,3R)-3-hydroxy-4,4-dimethyloct-1-enyl]cyclopentyl]hept-5-enoate
CID 88734730
methyl 7-[2-(3-hydroxyoct-1-enyl)-3,5-dimethoxycyclopentyl]hept-5-enoate
CID 90967713
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 67853576
(E)-7-[(1S,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 171042160
7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 134688226
(E)-7-[(1R,2R,3R,5R)-3,5-dihydroxy-2-[(E)-3-hydroxyoct-1-enyl]cyclopentyl]hept-5-enoic acid
CID 22795415

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1R,2R,3R,5S)-5-azido-3-hydroxy-2-[(3R,5S)-3-hydroxy-5-methylnon-1-enyl]cyclopentyl]hept-5-enoate?
The IUPAC name of methyl 7-[(1R,2R,3R,5S)-5-azido-3-hydroxy-2-[(3R,5S)-3-hydroxy-5-methylnon-1-enyl]cyclopentyl]hept-5-enoate (CID 57030729) is methyl 7-[(1R,2R,3R,5S)-5-azido-3-hydroxy-2-[(3R,5S)-3-hydroxy-5-methylnon-1-enyl]cyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl 7-[(1R,2R,3R,5S)-5-azido-3-hydroxy-2-[(3R,5S)-3-hydroxy-5-methylnon-1-enyl]cyclopentyl]hept-5-enoate?
The canonical SMILES for methyl 7-[(1R,2R,3R,5S)-5-azido-3-hydroxy-2-[(3R,5S)-3-hydroxy-5-methylnon-1-enyl]cyclopentyl]hept-5-enoate is CCCC[C@H](C)C[C@@H](O)C=C[C@@H]1[C@@H](CC=CCCCC(=O)OC)[C@@H](N=[N+]=[N-])C[C@H]1O.
What is the InChIKey of methyl 7-[(1R,2R,3R,5S)-5-azido-3-hydroxy-2-[(3R,5S)-3-hydroxy-5-methylnon-1-enyl]cyclopentyl]hept-5-enoate?
The InChIKey is WLBVYZGLAHTHQN-QANWUKQVSA-N. The full InChI is InChI=1S/C23H39N3O4/c1-4-5-10-17(2)15-18(27)13-14-20-19(21(25-26-24)16-22(20)28)11-8-6-7-9-12-23(29)30-3/h6,8,13-14,17-22,27-28H,4-5,7,9-12,15-16H2,1-3H3/t17-,18-,19+,20+,21-,22+/m0/s1.
What are the key properties of methyl 7-[(1R,2R,3R,5S)-5-azido-3-hydroxy-2-[(3R,5S)-3-hydroxy-5-methylnon-1-enyl]cyclopentyl]hept-5-enoate?
methyl 7-[(1R,2R,3R,5S)-5-azido-3-hydroxy-2-[(3R,5S)-3-hydroxy-5-methylnon-1-enyl]cyclopentyl]hept-5-enoate has a molecular weight of 421.58 g/mol, XLogP of 5.09, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1R,2R,3R,5S)-5-azido-3-hydroxy-2-[(3R,5S)-3-hydroxy-5-methylnon-1-enyl]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 57030729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).