[(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-[2-(dimethylamino)ethyl]-N-methylcarbamate

C34H58N2O8 — CID 10438893

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-[2-(dimethylamino)ethyl]-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)CCN(C)C)/C=C/C1C
InChIInChI=1S/C34H58N2O8/c1-10-27(38)25(5)32-29(42-32)21-34(6,41)17-11-12-23(3)31-24(4)14-16-28(43-33(40)36(9)19-18-35(7)8)22(2)13-15-26(37)20-30(39)44-31/h11-12,14,16-17,22,24-29,31-32,37-38,41H,10,13,15,18-21H2,1-9H3/b16-14+,17-11+,23-12+
InChIKeyHLEIJQPLDQJOOC-WQUPUGGXSA-N
MW622.84 g/mol
LogP4.09
Rot. Bonds12

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-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-N-methylcarbamate (PubChem CID 10438893) has the molecular formula C34H58N2O8 and a molecular weight of 622.84 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-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-N-methylcarbamate
PubChem CID10438893
Molecular FormulaC34H58N2O8
Molecular Weight622.84 g/mol
Exact Mass622.42
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-[2-(dimethylamino)ethyl]-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)CCN(C)C)/C=C/C1C
InChIInChI=1S/C34H58N2O8/c1-10-27(38)25(5)32-29(42-32)21-34(6,41)17-11-12-23(3)31-24(4)14-16-28(43-33(40)36(9)19-18-35(7)8)22(2)13-15-26(37)20-30(39)44-31/h11-12,14,16-17,22,24-29,31-32,37-38,41H,10,13,15,18-21H2,1-9H3/b16-14+,17-11+,23-12+
InChIKeyHLEIJQPLDQJOOC-WQUPUGGXSA-N
XLogP4.09
TPSA132.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.84
LogP ≤ 54.09
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'}

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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-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-N-methylcarbamate (CID 10438893) 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-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-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)CCN(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-[2-(dimethylamino)ethyl]-N-methylcarbamate?
The InChIKey is HLEIJQPLDQJOOC-WQUPUGGXSA-N. The full InChI is InChI=1S/C34H58N2O8/c1-10-27(38)25(5)32-29(42-32)21-34(6,41)17-11-12-23(3)31-24(4)14-16-28(43-33(40)36(9)19-18-35(7)8)22(2)13-15-26(37)20-30(39)44-31/h11-12,14,16-17,22,24-29,31-32,37-38,41H,10,13,15,18-21H2,1-9H3/b16-14+,17-11+,23-12+.
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-[2-(dimethylamino)ethyl]-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-[2-(dimethylamino)ethyl]-N-methylcarbamate has a molecular weight of 622.84 g/mol, XLogP of 4.09, 12 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-[2-(dimethylamino)ethyl]-N-methylcarbamate is sourced from PubChem (CID 10438893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).