ethyl (E,3S)-3-[(2R,5R)-5-(1-cyano-2-methoxy-2-oxoethyl)-2-[(Z)-7-methoxy-7-oxohept-2-enyl]-3-oxocyclopentyl]dec-4-enoate

C29H43NO7 — CID 10436619

IUPACethyl (E,3S)-3-[(2R,5R)-5-(1-cyano-2-methoxy-2-oxoethyl)-2-[(Z)-7-methoxy-7-oxohept-2-enyl]-3-oxocyclopentyl]dec-4-enoate
SMILESCCCCC/C=C/C(CC(=O)OCC)C1[C@H](C(C#N)C(=O)OC)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC
InChIInChI=1S/C29H43NO7/c1-5-7-8-9-12-15-21(18-27(33)37-6-2)28-22(16-13-10-11-14-17-26(32)35-3)25(31)19-23(28)24(20-30)29(34)36-4/h10,12-13,15,21-24,28H,5-9,11,14,16-19H2,1-4H3/b13-10-,15-12+/t21?,22-,23-,24?,28?/m0/s1
InChIKeyALZNWMFWVBXWGQ-BUYTYPDUSA-N
MW517.66 g/mol
LogP5.12
Rot. Bonds17

About ethyl (E,3S)-3-[(2R,5R)-5-(1-cyano-2-methoxy-2-oxoethyl)-2-[(Z)-7-methoxy-7-oxohept-2-enyl]-3-oxocyclopentyl]dec-4-enoate

ethyl (E,3S)-3-[(2R,5R)-5-(1-cyano-2-methoxy-2-oxoethyl)-2-[(Z)-7-methoxy-7-oxohept-2-enyl]-3-oxocyclopentyl]dec-4-enoate (PubChem CID 10436619) has the molecular formula C29H43NO7 and a molecular weight of 517.66 g/mol. Its IUPAC name is ethyl (E,3S)-3-[(2R,5R)-5-(1-cyano-2-methoxy-2-oxoethyl)-2-[(Z)-7-methoxy-7-oxohept-2-enyl]-3-oxocyclopentyl]dec-4-enoate.

Molecular Properties

Compound Nameethyl (E,3S)-3-[(2R,5R)-5-(1-cyano-2-methoxy-2-oxoethyl)-2-[(Z)-7-methoxy-7-oxohept-2-enyl]-3-oxocyclopentyl]dec-4-enoate
PubChem CID10436619
Molecular FormulaC29H43NO7
Molecular Weight517.66 g/mol
Exact Mass517.30
IUPAC Nameethyl (E,3S)-3-[(2R,5R)-5-(1-cyano-2-methoxy-2-oxoethyl)-2-[(Z)-7-methoxy-7-oxohept-2-enyl]-3-oxocyclopentyl]dec-4-enoate
SMILESCCCCC/C=C/C(CC(=O)OCC)C1[C@H](C(C#N)C(=O)OC)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC
InChIInChI=1S/C29H43NO7/c1-5-7-8-9-12-15-21(18-27(33)37-6-2)28-22(16-13-10-11-14-17-26(32)35-3)25(31)19-23(28)24(20-30)29(34)36-4/h10,12-13,15,21-24,28H,5-9,11,14,16-19H2,1-4H3/b13-10-,15-12+/t21?,22-,23-,24?,28?/m0/s1
InChIKeyALZNWMFWVBXWGQ-BUYTYPDUSA-N
XLogP5.12
TPSA119.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.66
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (E,3S)-3-[(2R,5R)-5-(1-cyano-2-methoxy-2-oxoethyl)-2-[(Z)-7-methoxy-7-oxohept-2-enyl]-3-oxocyclopentyl]dec-4-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,3S)-3-[(2R,5R)-5-(1-cyano-2-methoxy-2-oxoethyl)-2-[(Z)-7-methoxy-7-oxohept-2-enyl]-3-oxocyclopentyl]dec-4-enoate?
The IUPAC name of ethyl (E,3S)-3-[(2R,5R)-5-(1-cyano-2-methoxy-2-oxoethyl)-2-[(Z)-7-methoxy-7-oxohept-2-enyl]-3-oxocyclopentyl]dec-4-enoate (CID 10436619) is ethyl (E,3S)-3-[(2R,5R)-5-(1-cyano-2-methoxy-2-oxoethyl)-2-[(Z)-7-methoxy-7-oxohept-2-enyl]-3-oxocyclopentyl]dec-4-enoate.
What is the SMILES notation for ethyl (E,3S)-3-[(2R,5R)-5-(1-cyano-2-methoxy-2-oxoethyl)-2-[(Z)-7-methoxy-7-oxohept-2-enyl]-3-oxocyclopentyl]dec-4-enoate?
The canonical SMILES for ethyl (E,3S)-3-[(2R,5R)-5-(1-cyano-2-methoxy-2-oxoethyl)-2-[(Z)-7-methoxy-7-oxohept-2-enyl]-3-oxocyclopentyl]dec-4-enoate is CCCCC/C=C/C(CC(=O)OCC)C1[C@H](C(C#N)C(=O)OC)CC(=O)[C@@H]1C/C=C\CCCC(=O)OC.
What is the InChIKey of ethyl (E,3S)-3-[(2R,5R)-5-(1-cyano-2-methoxy-2-oxoethyl)-2-[(Z)-7-methoxy-7-oxohept-2-enyl]-3-oxocyclopentyl]dec-4-enoate?
The InChIKey is ALZNWMFWVBXWGQ-BUYTYPDUSA-N. The full InChI is InChI=1S/C29H43NO7/c1-5-7-8-9-12-15-21(18-27(33)37-6-2)28-22(16-13-10-11-14-17-26(32)35-3)25(31)19-23(28)24(20-30)29(34)36-4/h10,12-13,15,21-24,28H,5-9,11,14,16-19H2,1-4H3/b13-10-,15-12+/t21?,22-,23-,24?,28?/m0/s1.
What are the key properties of ethyl (E,3S)-3-[(2R,5R)-5-(1-cyano-2-methoxy-2-oxoethyl)-2-[(Z)-7-methoxy-7-oxohept-2-enyl]-3-oxocyclopentyl]dec-4-enoate?
ethyl (E,3S)-3-[(2R,5R)-5-(1-cyano-2-methoxy-2-oxoethyl)-2-[(Z)-7-methoxy-7-oxohept-2-enyl]-3-oxocyclopentyl]dec-4-enoate has a molecular weight of 517.66 g/mol, XLogP of 5.12, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,3S)-3-[(2R,5R)-5-(1-cyano-2-methoxy-2-oxoethyl)-2-[(Z)-7-methoxy-7-oxohept-2-enyl]-3-oxocyclopentyl]dec-4-enoate is sourced from PubChem (CID 10436619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).