[(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-(3-piperidin-1-ylpropyl)carbamate

C38H64N2O9 — CID 24758784

IUPAC[(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-(3-piperidin-1-ylpropyl)carbamate
SMILESCCC(OC)C(C)C1OC1C(O)C(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)NCCCN2CCCCC2)/C=C/C1C
InChIInChI=1S/C38H64N2O9/c1-8-30(46-7)28(5)35-36(49-35)33(43)25(2)14-12-15-26(3)34-27(4)16-17-31(38(6,45)19-18-29(41)24-32(42)48-34)47-37(44)39-20-13-23-40-21-10-9-11-22-40/h12,14-17,25,27-31,33-36,41,43,45H,8-11,13,18-24H2,1-7H3,(H,39,44)/b14-12+,17-16+,26-15+
InChIKeyFJOHCVNNWRCZKD-QNBCBHSZSA-N
MW692.93 g/mol
LogP4.69
Rot. Bonds14

About [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-(3-piperidin-1-ylpropyl)carbamate

[(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-(3-piperidin-1-ylpropyl)carbamate (PubChem CID 24758784) has the molecular formula C38H64N2O9 and a molecular weight of 692.93 g/mol. Its IUPAC name is [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-(3-piperidin-1-ylpropyl)carbamate.

Molecular Properties

Compound Name[(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-(3-piperidin-1-ylpropyl)carbamate
PubChem CID24758784
Molecular FormulaC38H64N2O9
Molecular Weight692.93 g/mol
Exact Mass692.46
IUPAC Name[(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-(3-piperidin-1-ylpropyl)carbamate
SMILESCCC(OC)C(C)C1OC1C(O)C(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)NCCCN2CCCCC2)/C=C/C1C
InChIInChI=1S/C38H64N2O9/c1-8-30(46-7)28(5)35-36(49-35)33(43)25(2)14-12-15-26(3)34-27(4)16-17-31(38(6,45)19-18-29(41)24-32(42)48-34)47-37(44)39-20-13-23-40-21-10-9-11-22-40/h12,14-17,25,27-31,33-36,41,43,45H,8-11,13,18-24H2,1-7H3,(H,39,44)/b14-12+,17-16+,26-15+
InChIKeyFJOHCVNNWRCZKD-QNBCBHSZSA-N
XLogP4.69
TPSA150.32 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.93
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-(3-piperidin-1-ylpropyl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-(3-piperidin-1-ylpropyl)carbamate?
The IUPAC name of [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-(3-piperidin-1-ylpropyl)carbamate (CID 24758784) is [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-(3-piperidin-1-ylpropyl)carbamate.
What is the SMILES notation for [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-(3-piperidin-1-ylpropyl)carbamate?
The canonical SMILES for [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-(3-piperidin-1-ylpropyl)carbamate is CCC(OC)C(C)C1OC1C(O)C(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)NCCCN2CCCCC2)/C=C/C1C.
What is the InChIKey of [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-(3-piperidin-1-ylpropyl)carbamate?
The InChIKey is FJOHCVNNWRCZKD-QNBCBHSZSA-N. The full InChI is InChI=1S/C38H64N2O9/c1-8-30(46-7)28(5)35-36(49-35)33(43)25(2)14-12-15-26(3)34-27(4)16-17-31(38(6,45)19-18-29(41)24-32(42)48-34)47-37(44)39-20-13-23-40-21-10-9-11-22-40/h12,14-17,25,27-31,33-36,41,43,45H,8-11,13,18-24H2,1-7H3,(H,39,44)/b14-12+,17-16+,26-15+.
What are the key properties of [(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-(3-piperidin-1-ylpropyl)carbamate?
[(4E)-7,10-dihydroxy-2-[(2E,4E)-7-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-(3-piperidin-1-ylpropyl)carbamate has a molecular weight of 692.93 g/mol, XLogP of 4.69, 14 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)-7-hydroxy-7-[3-(3-methoxypentan-2-yl)oxiran-2-yl]-6-methylhepta-2,4-dien-2-yl]-3,7-dimethyl-12-oxo-1-oxacyclododec-4-en-6-yl] N-(3-piperidin-1-ylpropyl)carbamate is sourced from PubChem (CID 24758784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).