[(4E)-7,10-dihydroxy-2-[(2E,4E)-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-acetylpiperazine-1-carboxylate

C35H56N2O9 — CID 21023977

IUPAC[(4E)-7,10-dihydroxy-2-[(2E,4E)-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-acetylpiperazine-1-carboxylate
SMILESCCC(O)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)N2CCN(C(C)=O)CC2)/C=C/C1C
InChIInChI=1S/C35H56N2O9/c1-8-28(40)25(5)33-29(44-33)20-22(2)10-9-11-23(3)32-24(4)12-13-30(35(7,43)15-14-27(39)21-31(41)46-32)45-34(42)37-18-16-36(17-19-37)26(6)38/h9-13,22,24-25,27-30,32-33,39-40,43H,8,14-21H2,1-7H3/b10-9+,13-12+,23-11+
InChIKeyQJASGSIKEJWOFC-XXVJOJKGSA-N
MW648.84 g/mol
LogP3.76
Rot. Bonds9

About [(4E)-7,10-dihydroxy-2-[(2E,4E)-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-acetylpiperazine-1-carboxylate

[(4E)-7,10-dihydroxy-2-[(2E,4E)-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-acetylpiperazine-1-carboxylate (PubChem CID 21023977) has the molecular formula C35H56N2O9 and a molecular weight of 648.84 g/mol. Its IUPAC name is [(4E)-7,10-dihydroxy-2-[(2E,4E)-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-acetylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[(4E)-7,10-dihydroxy-2-[(2E,4E)-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-acetylpiperazine-1-carboxylate
PubChem CID21023977
Molecular FormulaC35H56N2O9
Molecular Weight648.84 g/mol
Exact Mass648.40
IUPAC Name[(4E)-7,10-dihydroxy-2-[(2E,4E)-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-acetylpiperazine-1-carboxylate
SMILESCCC(O)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)N2CCN(C(C)=O)CC2)/C=C/C1C
InChIInChI=1S/C35H56N2O9/c1-8-28(40)25(5)33-29(44-33)20-22(2)10-9-11-23(3)32-24(4)12-13-30(35(7,43)15-14-27(39)21-31(41)46-32)45-34(42)37-18-16-36(17-19-37)26(6)38/h9-13,22,24-25,27-30,32-33,39-40,43H,8,14-21H2,1-7H3/b10-9+,13-12+,23-11+
InChIKeyQJASGSIKEJWOFC-XXVJOJKGSA-N
XLogP3.76
TPSA149.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.84
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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)-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-acetylpiperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4E)-7,10-dihydroxy-2-[(2E,4E)-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-acetylpiperazine-1-carboxylate?
The IUPAC name of [(4E)-7,10-dihydroxy-2-[(2E,4E)-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-acetylpiperazine-1-carboxylate (CID 21023977) is [(4E)-7,10-dihydroxy-2-[(2E,4E)-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-acetylpiperazine-1-carboxylate.
What is the SMILES notation for [(4E)-7,10-dihydroxy-2-[(2E,4E)-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-acetylpiperazine-1-carboxylate?
The canonical SMILES for [(4E)-7,10-dihydroxy-2-[(2E,4E)-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-acetylpiperazine-1-carboxylate is CCC(O)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)N2CCN(C(C)=O)CC2)/C=C/C1C.
What is the InChIKey of [(4E)-7,10-dihydroxy-2-[(2E,4E)-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-acetylpiperazine-1-carboxylate?
The InChIKey is QJASGSIKEJWOFC-XXVJOJKGSA-N. The full InChI is InChI=1S/C35H56N2O9/c1-8-28(40)25(5)33-29(44-33)20-22(2)10-9-11-23(3)32-24(4)12-13-30(35(7,43)15-14-27(39)21-31(41)46-32)45-34(42)37-18-16-36(17-19-37)26(6)38/h9-13,22,24-25,27-30,32-33,39-40,43H,8,14-21H2,1-7H3/b10-9+,13-12+,23-11+.
What are the key properties of [(4E)-7,10-dihydroxy-2-[(2E,4E)-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-acetylpiperazine-1-carboxylate?
[(4E)-7,10-dihydroxy-2-[(2E,4E)-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-acetylpiperazine-1-carboxylate has a molecular weight of 648.84 g/mol, XLogP of 3.76, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-7,10-dihydroxy-2-[(2E,4E)-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-acetylpiperazine-1-carboxylate is sourced from PubChem (CID 21023977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).