[(4E)-7-hydroxy-2-[(2E,4E)-6-hydroxy-7-[3-[(Z)-3-hydroxypent-3-en-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-10,12-dioxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate

C40H62N2O9 — CID 163435242

IUPAC[(4E)-7-hydroxy-2-[(2E,4E)-6-hydroxy-7-[3-[(Z)-3-hydroxypent-3-en-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-10,12-dioxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate
SMILESC/C=C(\O)C(C)C1OC1CC(C)(O)/C=C/C=C(\C)C1OC(=O)CC(=O)CCC(C)(O)C(OC(=O)N2CCN(C3CCCCCC3)CC2)/C=C/C1C
InChIInChI=1S/C40H62N2O9/c1-7-32(44)29(4)37-33(49-37)26-39(5,47)19-12-13-27(2)36-28(3)16-17-34(40(6,48)20-18-31(43)25-35(45)51-36)50-38(46)42-23-21-41(22-24-42)30-14-10-8-9-11-15-30/h7,12-13,16-17,19,28-30,33-34,36-37,44,47-48H,8-11,14-15,18,20-26H2,1-6H3/b17-16+,19-12+,27-13+,32-7-
InChIKeyATYFNGIQVOFFCR-RZPIIJKKSA-N
MW714.94 g/mol
LogP5.95
Rot. Bonds9

About [(4E)-7-hydroxy-2-[(2E,4E)-6-hydroxy-7-[3-[(Z)-3-hydroxypent-3-en-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-10,12-dioxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate

[(4E)-7-hydroxy-2-[(2E,4E)-6-hydroxy-7-[3-[(Z)-3-hydroxypent-3-en-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-10,12-dioxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate (PubChem CID 163435242) has the molecular formula C40H62N2O9 and a molecular weight of 714.94 g/mol. Its IUPAC name is [(4E)-7-hydroxy-2-[(2E,4E)-6-hydroxy-7-[3-[(Z)-3-hydroxypent-3-en-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-10,12-dioxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[(4E)-7-hydroxy-2-[(2E,4E)-6-hydroxy-7-[3-[(Z)-3-hydroxypent-3-en-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-10,12-dioxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate
PubChem CID163435242
Molecular FormulaC40H62N2O9
Molecular Weight714.94 g/mol
Exact Mass714.45
IUPAC Name[(4E)-7-hydroxy-2-[(2E,4E)-6-hydroxy-7-[3-[(Z)-3-hydroxypent-3-en-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-10,12-dioxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate
SMILESC/C=C(\O)C(C)C1OC1CC(C)(O)/C=C/C=C(\C)C1OC(=O)CC(=O)CCC(C)(O)C(OC(=O)N2CCN(C3CCCCCC3)CC2)/C=C/C1C
InChIInChI=1S/C40H62N2O9/c1-7-32(44)29(4)37-33(49-37)26-39(5,47)19-12-13-27(2)36-28(3)16-17-34(40(6,48)20-18-31(43)25-35(45)51-36)50-38(46)42-23-21-41(22-24-42)30-14-10-8-9-11-15-30/h7,12-13,16-17,19,28-30,33-34,36-37,44,47-48H,8-11,14-15,18,20-26H2,1-6H3/b17-16+,19-12+,27-13+,32-7-
InChIKeyATYFNGIQVOFFCR-RZPIIJKKSA-N
XLogP5.95
TPSA149.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.94
LogP ≤ 55.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4E)-7-hydroxy-2-[(2E,4E)-6-hydroxy-7-[3-[(Z)-3-hydroxypent-3-en-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-10,12-dioxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate?
The IUPAC name of [(4E)-7-hydroxy-2-[(2E,4E)-6-hydroxy-7-[3-[(Z)-3-hydroxypent-3-en-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-10,12-dioxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate (CID 163435242) is [(4E)-7-hydroxy-2-[(2E,4E)-6-hydroxy-7-[3-[(Z)-3-hydroxypent-3-en-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-10,12-dioxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate.
What is the SMILES notation for [(4E)-7-hydroxy-2-[(2E,4E)-6-hydroxy-7-[3-[(Z)-3-hydroxypent-3-en-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-10,12-dioxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate?
The canonical SMILES for [(4E)-7-hydroxy-2-[(2E,4E)-6-hydroxy-7-[3-[(Z)-3-hydroxypent-3-en-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-10,12-dioxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate is C/C=C(\O)C(C)C1OC1CC(C)(O)/C=C/C=C(\C)C1OC(=O)CC(=O)CCC(C)(O)C(OC(=O)N2CCN(C3CCCCCC3)CC2)/C=C/C1C.
What is the InChIKey of [(4E)-7-hydroxy-2-[(2E,4E)-6-hydroxy-7-[3-[(Z)-3-hydroxypent-3-en-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-10,12-dioxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate?
The InChIKey is ATYFNGIQVOFFCR-RZPIIJKKSA-N. The full InChI is InChI=1S/C40H62N2O9/c1-7-32(44)29(4)37-33(49-37)26-39(5,47)19-12-13-27(2)36-28(3)16-17-34(40(6,48)20-18-31(43)25-35(45)51-36)50-38(46)42-23-21-41(22-24-42)30-14-10-8-9-11-15-30/h7,12-13,16-17,19,28-30,33-34,36-37,44,47-48H,8-11,14-15,18,20-26H2,1-6H3/b17-16+,19-12+,27-13+,32-7-.
What are the key properties of [(4E)-7-hydroxy-2-[(2E,4E)-6-hydroxy-7-[3-[(Z)-3-hydroxypent-3-en-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-10,12-dioxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate?
[(4E)-7-hydroxy-2-[(2E,4E)-6-hydroxy-7-[3-[(Z)-3-hydroxypent-3-en-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-10,12-dioxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate has a molecular weight of 714.94 g/mol, XLogP of 5.95, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-7-hydroxy-2-[(2E,4E)-6-hydroxy-7-[3-[(Z)-3-hydroxypent-3-en-2-yl]oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-10,12-dioxo-1-oxacyclododec-4-en-6-yl] 4-cycloheptylpiperazine-1-carboxylate is sourced from PubChem (CID 163435242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).