[(4Z)-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-ethylpiperazine-1-carboxylate

C35H58N2O8 — CID 22185998

IUPAC[(4Z)-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-ethylpiperazine-1-carboxylate
SMILESCCC(O)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)N2CCN(CC)CC2)/C=C\C1C
InChIInChI=1S/C35H58N2O8/c1-8-28(39)26(6)33-29(43-33)21-23(3)11-10-12-24(4)32-25(5)13-14-30(35(7,42)16-15-27(38)22-31(40)45-32)44-34(41)37-19-17-36(9-2)18-20-37/h10-14,23,25-30,32-33,38-39,42H,8-9,15-22H2,1-7H3/b11-10+,14-13-,24-12+
InChIKeyACCGAOJFWSMVBO-MTCQUSGBSA-N
MW634.86 g/mol
LogP4.23
Rot. Bonds10

About [(4Z)-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-ethylpiperazine-1-carboxylate

[(4Z)-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-ethylpiperazine-1-carboxylate (PubChem CID 22185998) has the molecular formula C35H58N2O8 and a molecular weight of 634.86 g/mol. Its IUPAC name is [(4Z)-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-ethylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[(4Z)-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-ethylpiperazine-1-carboxylate
PubChem CID22185998
Molecular FormulaC35H58N2O8
Molecular Weight634.86 g/mol
Exact Mass634.42
IUPAC Name[(4Z)-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-ethylpiperazine-1-carboxylate
SMILESCCC(O)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)N2CCN(CC)CC2)/C=C\C1C
InChIInChI=1S/C35H58N2O8/c1-8-28(39)26(6)33-29(43-33)21-23(3)11-10-12-24(4)32-25(5)13-14-30(35(7,42)16-15-27(38)22-31(40)45-32)44-34(41)37-19-17-36(9-2)18-20-37/h10-14,23,25-30,32-33,38-39,42H,8-9,15-22H2,1-7H3/b11-10+,14-13-,24-12+
InChIKeyACCGAOJFWSMVBO-MTCQUSGBSA-N
XLogP4.23
TPSA132.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.86
LogP ≤ 54.23
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 [(4Z)-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-ethylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(4Z)-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-ethylpiperazine-1-carboxylate?
The IUPAC name of [(4Z)-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-ethylpiperazine-1-carboxylate (CID 22185998) is [(4Z)-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-ethylpiperazine-1-carboxylate.
What is the SMILES notation for [(4Z)-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-ethylpiperazine-1-carboxylate?
The canonical SMILES for [(4Z)-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-ethylpiperazine-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(CC)CC2)/C=C\C1C.
What is the InChIKey of [(4Z)-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-ethylpiperazine-1-carboxylate?
The InChIKey is ACCGAOJFWSMVBO-MTCQUSGBSA-N. The full InChI is InChI=1S/C35H58N2O8/c1-8-28(39)26(6)33-29(43-33)21-23(3)11-10-12-24(4)32-25(5)13-14-30(35(7,42)16-15-27(38)22-31(40)45-32)44-34(41)37-19-17-36(9-2)18-20-37/h10-14,23,25-30,32-33,38-39,42H,8-9,15-22H2,1-7H3/b11-10+,14-13-,24-12+.
What are the key properties of [(4Z)-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-ethylpiperazine-1-carboxylate?
[(4Z)-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-ethylpiperazine-1-carboxylate has a molecular weight of 634.86 g/mol, XLogP of 4.23, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-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-ethylpiperazine-1-carboxylate is sourced from PubChem (CID 22185998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).