[(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] N-(3-morpholin-4-ylpropyl)carbamate

C36H60N2O9 — CID 21023955

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] N-(3-morpholin-4-ylpropyl)carbamate
SMILESCCC(O)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)NCCCN2CCOCC2)/C=C/C1C
InChIInChI=1S/C36H60N2O9/c1-7-29(40)27(5)34-30(45-34)22-24(2)10-8-11-25(3)33-26(4)12-13-31(36(6,43)15-14-28(39)23-32(41)47-33)46-35(42)37-16-9-17-38-18-20-44-21-19-38/h8,10-13,24,26-31,33-34,39-40,43H,7,9,14-23H2,1-6H3,(H,37,42)/b10-8+,13-12+,25-11+
InChIKeyXEXOQQUZXGZFPM-BHGOIWNHSA-N
MW664.88 g/mol
LogP3.91
Rot. Bonds13

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] N-(3-morpholin-4-ylpropyl)carbamate

[(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] N-(3-morpholin-4-ylpropyl)carbamate (PubChem CID 21023955) has the molecular formula C36H60N2O9 and a molecular weight of 664.88 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] N-(3-morpholin-4-ylpropyl)carbamate.

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] N-(3-morpholin-4-ylpropyl)carbamate
PubChem CID21023955
Molecular FormulaC36H60N2O9
Molecular Weight664.88 g/mol
Exact Mass664.43
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] N-(3-morpholin-4-ylpropyl)carbamate
SMILESCCC(O)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)NCCCN2CCOCC2)/C=C/C1C
InChIInChI=1S/C36H60N2O9/c1-7-29(40)27(5)34-30(45-34)22-24(2)10-8-11-25(3)33-26(4)12-13-31(36(6,43)15-14-28(39)23-32(41)47-33)46-35(42)37-16-9-17-38-18-20-44-21-19-38/h8,10-13,24,26-31,33-34,39-40,43H,7,9,14-23H2,1-6H3,(H,37,42)/b10-8+,13-12+,25-11+
InChIKeyXEXOQQUZXGZFPM-BHGOIWNHSA-N
XLogP3.91
TPSA150.32 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.88
LogP ≤ 53.91
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-[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] N-(3-morpholin-4-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-[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] N-(3-morpholin-4-ylpropyl)carbamate?
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] N-(3-morpholin-4-ylpropyl)carbamate (CID 21023955) 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] N-(3-morpholin-4-ylpropyl)carbamate.
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] N-(3-morpholin-4-ylpropyl)carbamate?
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] N-(3-morpholin-4-ylpropyl)carbamate is CCC(O)C(C)C1OC1CC(C)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)NCCCN2CCOCC2)/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] N-(3-morpholin-4-ylpropyl)carbamate?
The InChIKey is XEXOQQUZXGZFPM-BHGOIWNHSA-N. The full InChI is InChI=1S/C36H60N2O9/c1-7-29(40)27(5)34-30(45-34)22-24(2)10-8-11-25(3)33-26(4)12-13-31(36(6,43)15-14-28(39)23-32(41)47-33)46-35(42)37-16-9-17-38-18-20-44-21-19-38/h8,10-13,24,26-31,33-34,39-40,43H,7,9,14-23H2,1-6H3,(H,37,42)/b10-8+,13-12+,25-11+.
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] N-(3-morpholin-4-ylpropyl)carbamate?
[(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] N-(3-morpholin-4-ylpropyl)carbamate has a molecular weight of 664.88 g/mol, XLogP of 3.91, 13 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-[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] N-(3-morpholin-4-ylpropyl)carbamate is sourced from PubChem (CID 21023955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).