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

C36H60N2O9 — CID 10258872

IUPAC[(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-propylpiperazine-1-carboxylate
SMILESCCCN1CCN(C(=O)OC2/C=C/C(C)C(/C(C)=C/C=C/C(C)(O)CC3OC3C(C)C(O)CC)OC(=O)CC(O)CCC2(C)O)CC1
InChIInChI=1S/C36H60N2O9/c1-8-17-37-18-20-38(21-19-37)34(42)46-30-13-12-25(4)32(47-31(41)22-27(39)14-16-36(30,7)44)24(3)11-10-15-35(6,43)23-29-33(45-29)26(5)28(40)9-2/h10-13,15,25-30,32-33,39-40,43-44H,8-9,14,16-23H2,1-7H3/b13-12+,15-10+,24-11+
InChIKeyIVEFLWLIMVICRV-YJOLOOPJSA-N
MW664.88 g/mol
LogP3.74
Rot. Bonds11

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

[(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-propylpiperazine-1-carboxylate (PubChem CID 10258872) has the molecular formula C36H60N2O9 and a molecular weight of 664.88 g/mol. Its IUPAC name is [(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-propylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-propylpiperazine-1-carboxylate
PubChem CID10258872
Molecular FormulaC36H60N2O9
Molecular Weight664.88 g/mol
Exact Mass664.43
IUPAC Name[(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-propylpiperazine-1-carboxylate
SMILESCCCN1CCN(C(=O)OC2/C=C/C(C)C(/C(C)=C/C=C/C(C)(O)CC3OC3C(C)C(O)CC)OC(=O)CC(O)CCC2(C)O)CC1
InChIInChI=1S/C36H60N2O9/c1-8-17-37-18-20-38(21-19-37)34(42)46-30-13-12-25(4)32(47-31(41)22-27(39)14-16-36(30,7)44)24(3)11-10-15-35(6,43)23-29-33(45-29)26(5)28(40)9-2/h10-13,15,25-30,32-33,39-40,43-44H,8-9,14,16-23H2,1-7H3/b13-12+,15-10+,24-11+
InChIKeyIVEFLWLIMVICRV-YJOLOOPJSA-N
XLogP3.74
TPSA152.53 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.88
LogP ≤ 53.74
H-Bond Donors ≤ 54
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 [(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-propylpiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-propylpiperazine-1-carboxylate?
The IUPAC name of [(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-propylpiperazine-1-carboxylate (CID 10258872) is [(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-propylpiperazine-1-carboxylate.
What is the SMILES notation for [(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-propylpiperazine-1-carboxylate?
The canonical SMILES for [(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-propylpiperazine-1-carboxylate is CCCN1CCN(C(=O)OC2/C=C/C(C)C(/C(C)=C/C=C/C(C)(O)CC3OC3C(C)C(O)CC)OC(=O)CC(O)CCC2(C)O)CC1.
What is the InChIKey of [(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-propylpiperazine-1-carboxylate?
The InChIKey is IVEFLWLIMVICRV-YJOLOOPJSA-N. The full InChI is InChI=1S/C36H60N2O9/c1-8-17-37-18-20-38(21-19-37)34(42)46-30-13-12-25(4)32(47-31(41)22-27(39)14-16-36(30,7)44)24(3)11-10-15-35(6,43)23-29-33(45-29)26(5)28(40)9-2/h10-13,15,25-30,32-33,39-40,43-44H,8-9,14,16-23H2,1-7H3/b13-12+,15-10+,24-11+.
What are the key properties of [(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-propylpiperazine-1-carboxylate?
[(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-propylpiperazine-1-carboxylate has a molecular weight of 664.88 g/mol, XLogP of 3.74, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-7,10-dihydroxy-2-[(2E,4E)-6-hydroxy-7-[3-(3-hydroxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] 4-propylpiperazine-1-carboxylate is sourced from PubChem (CID 10258872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).