[(4Z)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-ethyl-1,4-diazepane-1-carboxylate

C37H62N2O9 — CID 23069869

IUPAC[(4Z)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-ethyl-1,4-diazepane-1-carboxylate
SMILESCCC(OC)C(C)C1OC1CC(C)(O)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)N2CCCN(CC)CC2)/C=C\C1C
InChIInChI=1S/C37H62N2O9/c1-9-29(45-8)27(5)34-30(46-34)24-36(6,43)17-11-13-25(3)33-26(4)14-15-31(37(7,44)18-16-28(40)23-32(41)48-33)47-35(42)39-20-12-19-38(10-2)21-22-39/h11,13-15,17,26-31,33-34,40,43-44H,9-10,12,16,18-24H2,1-8H3/b15-14-,17-11+,25-13+
InChIKeyRLZYWFDHWCQSRL-IHBMOKIPSA-N
MW678.91 g/mol
LogP4.39
Rot. Bonds11

About [(4Z)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-ethyl-1,4-diazepane-1-carboxylate

[(4Z)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-ethyl-1,4-diazepane-1-carboxylate (PubChem CID 23069869) has the molecular formula C37H62N2O9 and a molecular weight of 678.91 g/mol. Its IUPAC name is [(4Z)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-ethyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Name[(4Z)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-ethyl-1,4-diazepane-1-carboxylate
PubChem CID23069869
Molecular FormulaC37H62N2O9
Molecular Weight678.91 g/mol
Exact Mass678.45
IUPAC Name[(4Z)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-ethyl-1,4-diazepane-1-carboxylate
SMILESCCC(OC)C(C)C1OC1CC(C)(O)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)N2CCCN(CC)CC2)/C=C\C1C
InChIInChI=1S/C37H62N2O9/c1-9-29(45-8)27(5)34-30(46-34)24-36(6,43)17-11-13-25(3)33-26(4)14-15-31(37(7,44)18-16-28(40)23-32(41)48-33)47-35(42)39-20-12-19-38(10-2)21-22-39/h11,13-15,17,26-31,33-34,40,43-44H,9-10,12,16,18-24H2,1-8H3/b15-14-,17-11+,25-13+
InChIKeyRLZYWFDHWCQSRL-IHBMOKIPSA-N
XLogP4.39
TPSA141.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.91
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(4Z)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-ethyl-1,4-diazepane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4Z)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-ethyl-1,4-diazepane-1-carboxylate?
The IUPAC name of [(4Z)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-ethyl-1,4-diazepane-1-carboxylate (CID 23069869) is [(4Z)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-ethyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for [(4Z)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-ethyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for [(4Z)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-ethyl-1,4-diazepane-1-carboxylate is CCC(OC)C(C)C1OC1CC(C)(O)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)N2CCCN(CC)CC2)/C=C\C1C.
What is the InChIKey of [(4Z)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-ethyl-1,4-diazepane-1-carboxylate?
The InChIKey is RLZYWFDHWCQSRL-IHBMOKIPSA-N. The full InChI is InChI=1S/C37H62N2O9/c1-9-29(45-8)27(5)34-30(46-34)24-36(6,43)17-11-13-25(3)33-26(4)14-15-31(37(7,44)18-16-28(40)23-32(41)48-33)47-35(42)39-20-12-19-38(10-2)21-22-39/h11,13-15,17,26-31,33-34,40,43-44H,9-10,12,16,18-24H2,1-8H3/b15-14-,17-11+,25-13+.
What are the key properties of [(4Z)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-ethyl-1,4-diazepane-1-carboxylate?
[(4Z)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-ethyl-1,4-diazepane-1-carboxylate has a molecular weight of 678.91 g/mol, XLogP of 4.39, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-ethyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 23069869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).