[(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] (1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C35H56N2O8 — CID 10461706

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] (1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC(O)C(C)C1OC1CC(C)(O)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)C(OC(=O)N2C[C@H]3C[C@@H]2CN3C)/C=C/C1C
InChIInChI=1S/C35H56N2O8/c1-8-28(39)24(5)33-30(43-33)18-35(6,42)15-9-10-22(3)32-23(4)12-14-29(21(2)11-13-27(38)17-31(40)45-32)44-34(41)37-20-25-16-26(37)19-36(25)7/h9-10,12,14-15,21,23-30,32-33,38-39,42H,8,11,13,16-20H2,1-7H3/b14-12+,15-9+,22-10+/t21?,23?,24?,25-,26-,27?,28?,29?,30?,32?,33?,35?/m1/s1
InChIKeyHEQPNRUOURKTFF-WWIBRLQLSA-N
MW632.84 g/mol
LogP3.98
Rot. Bonds9

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] (1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

[(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] (1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 10461706) has the molecular formula C35H56N2O8 and a molecular weight of 632.84 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] (1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

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] (1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID10461706
Molecular FormulaC35H56N2O8
Molecular Weight632.84 g/mol
Exact Mass632.40
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] (1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC(O)C(C)C1OC1CC(C)(O)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)C(OC(=O)N2C[C@H]3C[C@@H]2CN3C)/C=C/C1C
InChIInChI=1S/C35H56N2O8/c1-8-28(39)24(5)33-30(43-33)18-35(6,42)15-9-10-22(3)32-23(4)12-14-29(21(2)11-13-27(38)17-31(40)45-32)44-34(41)37-20-25-16-26(37)19-36(25)7/h9-10,12,14-15,21,23-30,32-33,38-39,42H,8,11,13,16-20H2,1-7H3/b14-12+,15-9+,22-10+/t21?,23?,24?,25-,26-,27?,28?,29?,30?,32?,33?,35?/m1/s1
InChIKeyHEQPNRUOURKTFF-WWIBRLQLSA-N
XLogP3.98
TPSA132.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.84
LogP ≤ 53.98
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] (1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate 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] (1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
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] (1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 10461706) 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] (1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
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] (1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
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] (1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CCC(O)C(C)C1OC1CC(C)(O)/C=C/C=C(\C)C1OC(=O)CC(O)CCC(C)C(OC(=O)N2C[C@H]3C[C@@H]2CN3C)/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] (1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is HEQPNRUOURKTFF-WWIBRLQLSA-N. The full InChI is InChI=1S/C35H56N2O8/c1-8-28(39)24(5)33-30(43-33)18-35(6,42)15-9-10-22(3)32-23(4)12-14-29(21(2)11-13-27(38)17-31(40)45-32)44-34(41)37-20-25-16-26(37)19-36(25)7/h9-10,12,14-15,21,23-30,32-33,38-39,42H,8,11,13,16-20H2,1-7H3/b14-12+,15-9+,22-10+/t21?,23?,24?,25-,26-,27?,28?,29?,30?,32?,33?,35?/m1/s1.
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] (1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
[(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] (1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 632.84 g/mol, XLogP of 3.98, 9 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] (1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 10461706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).