[(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] N-[3-(dimethylamino)propyl]-N-methylcarbamate

C35H60N2O8 — CID 10461761

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] N-[3-(dimethylamino)propyl]-N-methylcarbamate
SMILESCCC(O)C(C)C1OC1CC(C)(O)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)C(OC(=O)N(C)CCCN(C)C)/C=C/C1C
InChIInChI=1S/C35H60N2O8/c1-10-28(39)26(5)33-30(43-33)22-35(6,42)18-11-13-24(3)32-25(4)15-17-29(23(2)14-16-27(38)21-31(40)45-32)44-34(41)37(9)20-12-19-36(7)8/h11,13,15,17-18,23,25-30,32-33,38-39,42H,10,12,14,16,19-22H2,1-9H3/b17-15+,18-11+,24-13+
InChIKeyULJVKLQVVDZONK-SGYOQCEGSA-N
MW636.87 g/mol
LogP4.48
Rot. Bonds13

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] N-[3-(dimethylamino)propyl]-N-methylcarbamate

[(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] N-[3-(dimethylamino)propyl]-N-methylcarbamate (PubChem CID 10461761) has the molecular formula C35H60N2O8 and a molecular weight of 636.87 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] N-[3-(dimethylamino)propyl]-N-methylcarbamate.

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] N-[3-(dimethylamino)propyl]-N-methylcarbamate
PubChem CID10461761
Molecular FormulaC35H60N2O8
Molecular Weight636.87 g/mol
Exact Mass636.43
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] N-[3-(dimethylamino)propyl]-N-methylcarbamate
SMILESCCC(O)C(C)C1OC1CC(C)(O)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)C(OC(=O)N(C)CCCN(C)C)/C=C/C1C
InChIInChI=1S/C35H60N2O8/c1-10-28(39)26(5)33-30(43-33)22-35(6,42)18-11-13-24(3)32-25(4)15-17-29(23(2)14-16-27(38)21-31(40)45-32)44-34(41)37(9)20-12-19-36(7)8/h11,13,15,17-18,23,25-30,32-33,38-39,42H,10,12,14,16,19-22H2,1-9H3/b17-15+,18-11+,24-13+
InChIKeyULJVKLQVVDZONK-SGYOQCEGSA-N
XLogP4.48
TPSA132.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.87
LogP ≤ 54.48
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 [(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] N-[3-(dimethylamino)propyl]-N-methylcarbamate with MolForge

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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] N-[3-(dimethylamino)propyl]-N-methylcarbamate?
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] N-[3-(dimethylamino)propyl]-N-methylcarbamate (CID 10461761) 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] N-[3-(dimethylamino)propyl]-N-methylcarbamate.
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] N-[3-(dimethylamino)propyl]-N-methylcarbamate?
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] N-[3-(dimethylamino)propyl]-N-methylcarbamate is CCC(O)C(C)C1OC1CC(C)(O)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)C(OC(=O)N(C)CCCN(C)C)/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] N-[3-(dimethylamino)propyl]-N-methylcarbamate?
The InChIKey is ULJVKLQVVDZONK-SGYOQCEGSA-N. The full InChI is InChI=1S/C35H60N2O8/c1-10-28(39)26(5)33-30(43-33)22-35(6,42)18-11-13-24(3)32-25(4)15-17-29(23(2)14-16-27(38)21-31(40)45-32)44-34(41)37(9)20-12-19-36(7)8/h11,13,15,17-18,23,25-30,32-33,38-39,42H,10,12,14,16,19-22H2,1-9H3/b17-15+,18-11+,24-13+.
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] N-[3-(dimethylamino)propyl]-N-methylcarbamate?
[(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] N-[3-(dimethylamino)propyl]-N-methylcarbamate has a molecular weight of 636.87 g/mol, XLogP of 4.48, 13 rotatable bonds, 3 hydrogen bond donors, and 9 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] N-[3-(dimethylamino)propyl]-N-methylcarbamate is sourced from PubChem (CID 10461761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).