[(4E)-10-hydroxy-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-pyridin-4-ylpiperazine-1-carboxylate

C38H57N3O8 — CID 58932240

IUPAC[(4E)-10-hydroxy-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-pyridin-4-ylpiperazine-1-carboxylate
SMILESCCC(O)C(C)C1OC1CC(C)(O)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)C(OC(=O)N2CCN(c3ccncc3)CC2)/C=C/C1C
InChIInChI=1S/C38H57N3O8/c1-7-31(43)28(5)36-33(47-36)24-38(6,46)16-8-9-26(3)35-27(4)11-13-32(25(2)10-12-30(42)23-34(44)49-35)48-37(45)41-21-19-40(20-22-41)29-14-17-39-18-15-29/h8-9,11,13-18,25,27-28,30-33,35-36,42-43,46H,7,10,12,19-24H2,1-6H3/b13-11+,16-8+,26-9+
InChIKeyQBOSVEZDWMKNSN-QPAQPTSLSA-N
MW683.89 g/mol
LogP4.81
Rot. Bonds10

About [(4E)-10-hydroxy-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-pyridin-4-ylpiperazine-1-carboxylate

[(4E)-10-hydroxy-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-pyridin-4-ylpiperazine-1-carboxylate (PubChem CID 58932240) has the molecular formula C38H57N3O8 and a molecular weight of 683.89 g/mol. Its IUPAC name is [(4E)-10-hydroxy-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-pyridin-4-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[(4E)-10-hydroxy-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-pyridin-4-ylpiperazine-1-carboxylate
PubChem CID58932240
Molecular FormulaC38H57N3O8
Molecular Weight683.89 g/mol
Exact Mass683.41
IUPAC Name[(4E)-10-hydroxy-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-pyridin-4-ylpiperazine-1-carboxylate
SMILESCCC(O)C(C)C1OC1CC(C)(O)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)C(OC(=O)N2CCN(c3ccncc3)CC2)/C=C/C1C
InChIInChI=1S/C38H57N3O8/c1-7-31(43)28(5)36-33(47-36)24-38(6,46)16-8-9-26(3)35-27(4)11-13-32(25(2)10-12-30(42)23-34(44)49-35)48-37(45)41-21-19-40(20-22-41)29-14-17-39-18-15-29/h8-9,11,13-18,25,27-28,30-33,35-36,42-43,46H,7,10,12,19-24H2,1-6H3/b13-11+,16-8+,26-9+
InChIKeyQBOSVEZDWMKNSN-QPAQPTSLSA-N
XLogP4.81
TPSA145.19 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500683.89
LogP ≤ 54.81
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 [(4E)-10-hydroxy-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-pyridin-4-ylpiperazine-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 [(4E)-10-hydroxy-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-pyridin-4-ylpiperazine-1-carboxylate?
The IUPAC name of [(4E)-10-hydroxy-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-pyridin-4-ylpiperazine-1-carboxylate (CID 58932240) is [(4E)-10-hydroxy-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-pyridin-4-ylpiperazine-1-carboxylate.
What is the SMILES notation for [(4E)-10-hydroxy-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-pyridin-4-ylpiperazine-1-carboxylate?
The canonical SMILES for [(4E)-10-hydroxy-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-pyridin-4-ylpiperazine-1-carboxylate is CCC(O)C(C)C1OC1CC(C)(O)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)C(OC(=O)N2CCN(c3ccncc3)CC2)/C=C/C1C.
What is the InChIKey of [(4E)-10-hydroxy-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-pyridin-4-ylpiperazine-1-carboxylate?
The InChIKey is QBOSVEZDWMKNSN-QPAQPTSLSA-N. The full InChI is InChI=1S/C38H57N3O8/c1-7-31(43)28(5)36-33(47-36)24-38(6,46)16-8-9-26(3)35-27(4)11-13-32(25(2)10-12-30(42)23-34(44)49-35)48-37(45)41-21-19-40(20-22-41)29-14-17-39-18-15-29/h8-9,11,13-18,25,27-28,30-33,35-36,42-43,46H,7,10,12,19-24H2,1-6H3/b13-11+,16-8+,26-9+.
What are the key properties of [(4E)-10-hydroxy-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-pyridin-4-ylpiperazine-1-carboxylate?
[(4E)-10-hydroxy-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-pyridin-4-ylpiperazine-1-carboxylate has a molecular weight of 683.89 g/mol, XLogP of 4.81, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-10-hydroxy-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-pyridin-4-ylpiperazine-1-carboxylate is sourced from PubChem (CID 58932240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).