[7,10-dihydroxy-2-[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] (1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C41H60N2O9 — CID 91243263

IUPAC[7,10-dihydroxy-2-[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] (1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC(O)C(C)C1OC1CC(C)(O)C=CC=C(C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)N2C[C@@H]3C[C@H]2CN3Cc2ccccc2)C=CC1C
InChIInChI=1S/C41H60N2O9/c1-7-33(45)28(4)38-34(50-38)22-40(5,48)18-11-12-26(2)37-27(3)15-16-35(41(6,49)19-17-32(44)21-36(46)52-37)51-39(47)43-25-30-20-31(43)24-42(30)23-29-13-9-8-10-14-29/h8-16,18,27-28,30-35,37-38,44-45,48-49H,7,17,19-25H2,1-6H3/t27?,28?,30-,31-,32?,33?,34?,35?,37?,38?,40?,41?/m0/s1
InChIKeyKYNMFFAIUIPSHS-QSFTYLNXSA-N
MW724.94 g/mol
LogP4.67
Rot. Bonds11

About [7,10-dihydroxy-2-[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] (1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

[7,10-dihydroxy-2-[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] (1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 91243263) has the molecular formula C41H60N2O9 and a molecular weight of 724.94 g/mol. Its IUPAC name is [7,10-dihydroxy-2-[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] (1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[7,10-dihydroxy-2-[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] (1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID91243263
Molecular FormulaC41H60N2O9
Molecular Weight724.94 g/mol
Exact Mass724.43
IUPAC Name[7,10-dihydroxy-2-[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] (1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC(O)C(C)C1OC1CC(C)(O)C=CC=C(C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)N2C[C@@H]3C[C@H]2CN3Cc2ccccc2)C=CC1C
InChIInChI=1S/C41H60N2O9/c1-7-33(45)28(4)38-34(50-38)22-40(5,48)18-11-12-26(2)37-27(3)15-16-35(41(6,49)19-17-32(44)21-36(46)52-37)51-39(47)43-25-30-20-31(43)24-42(30)23-29-13-9-8-10-14-29/h8-16,18,27-28,30-35,37-38,44-45,48-49H,7,17,19-25H2,1-6H3/t27?,28?,30-,31-,32?,33?,34?,35?,37?,38?,40?,41?/m0/s1
InChIKeyKYNMFFAIUIPSHS-QSFTYLNXSA-N
XLogP4.67
TPSA152.53 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500724.94
LogP ≤ 54.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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 [7,10-dihydroxy-2-[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] (1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7,10-dihydroxy-2-[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] (1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [7,10-dihydroxy-2-[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] (1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 91243263) is [7,10-dihydroxy-2-[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] (1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [7,10-dihydroxy-2-[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] (1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [7,10-dihydroxy-2-[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] (1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CCC(O)C(C)C1OC1CC(C)(O)C=CC=C(C)C1OC(=O)CC(O)CCC(C)(O)C(OC(=O)N2C[C@@H]3C[C@H]2CN3Cc2ccccc2)C=CC1C.
What is the InChIKey of [7,10-dihydroxy-2-[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] (1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is KYNMFFAIUIPSHS-QSFTYLNXSA-N. The full InChI is InChI=1S/C41H60N2O9/c1-7-33(45)28(4)38-34(50-38)22-40(5,48)18-11-12-26(2)37-27(3)15-16-35(41(6,49)19-17-32(44)21-36(46)52-37)51-39(47)43-25-30-20-31(43)24-42(30)23-29-13-9-8-10-14-29/h8-16,18,27-28,30-35,37-38,44-45,48-49H,7,17,19-25H2,1-6H3/t27?,28?,30-,31-,32?,33?,34?,35?,37?,38?,40?,41?/m0/s1.
What are the key properties of [7,10-dihydroxy-2-[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] (1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
[7,10-dihydroxy-2-[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] (1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 724.94 g/mol, XLogP of 4.67, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [7,10-dihydroxy-2-[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] (1S,4S)-5-benzyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 91243263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).