[(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-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C37H60N2O8 — CID 10484491

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-propan-2-yl-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)/C=C/C1C
InChIInChI=1S/C37H60N2O8/c1-9-30(41)26(7)35-32(45-35)19-37(8,44)16-10-11-24(5)34-25(6)13-15-31(23(4)12-14-29(40)18-33(42)47-34)46-36(43)39-21-27-17-28(39)20-38(27)22(2)3/h10-11,13,15-16,22-23,25-32,34-35,40-41,44H,9,12,14,17-21H2,1-8H3/b15-13+,16-10+,24-11+/t23?,25?,26?,27-,28-,29?,30?,31?,32?,34?,35?,37?/m1/s1
InChIKeyBADNUDZVIZAZBG-QDPOJREYSA-N
MW660.89 g/mol
LogP4.76
Rot. Bonds10

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-propan-2-yl-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-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 10484491) has the molecular formula C37H60N2O8 and a molecular weight of 660.89 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-propan-2-yl-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-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID10484491
Molecular FormulaC37H60N2O8
Molecular Weight660.89 g/mol
Exact Mass660.43
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] (1R,4R)-5-propan-2-yl-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)/C=C/C1C
InChIInChI=1S/C37H60N2O8/c1-9-30(41)26(7)35-32(45-35)19-37(8,44)16-10-11-24(5)34-25(6)13-15-31(23(4)12-14-29(40)18-33(42)47-34)46-36(43)39-21-27-17-28(39)20-38(27)22(2)3/h10-11,13,15-16,22-23,25-32,34-35,40-41,44H,9,12,14,17-21H2,1-8H3/b15-13+,16-10+,24-11+/t23?,25?,26?,27-,28-,29?,30?,31?,32?,34?,35?,37?/m1/s1
InChIKeyBADNUDZVIZAZBG-QDPOJREYSA-N
XLogP4.76
TPSA132.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.89
LogP ≤ 54.76
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-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-propan-2-yl-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-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 10484491) 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-propan-2-yl-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-propan-2-yl-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-propan-2-yl-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)/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-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is BADNUDZVIZAZBG-QDPOJREYSA-N. The full InChI is InChI=1S/C37H60N2O8/c1-9-30(41)26(7)35-32(45-35)19-37(8,44)16-10-11-24(5)34-25(6)13-15-31(23(4)12-14-29(40)18-33(42)47-34)46-36(43)39-21-27-17-28(39)20-38(27)22(2)3/h10-11,13,15-16,22-23,25-32,34-35,40-41,44H,9,12,14,17-21H2,1-8H3/b15-13+,16-10+,24-11+/t23?,25?,26?,27-,28-,29?,30?,31?,32?,34?,35?,37?/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-propan-2-yl-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-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 660.89 g/mol, XLogP of 4.76, 10 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-propan-2-yl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 10484491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).