(6E,8E,10Z,16Z,18E,20Z,22E,26Z,28E)-13-(3,5-dihydroxyhexan-2-yl)-5,25-dihydroxy-3-methoxy-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one

C41H57NO8 — CID 10818425

IUPAC(6E,8E,10Z,16Z,18E,20Z,22E,26Z,28E)-13-(3,5-dihydroxyhexan-2-yl)-5,25-dihydroxy-3-methoxy-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one
SMILESCOC1CC(O)/C=C/C=C/C=C\C(C)C(C(C)C(O)CC(C)O)OC(=O)/C=C\C=C\C=C/C(C)=C/C(C)C(O)/C=C\C=C\c2coc(n2)C1C
InChIInChI=1S/C41H57NO8/c1-28-18-12-8-11-15-23-39(47)50-40(32(5)37(46)25-31(4)43)29(2)19-13-9-10-14-21-35(44)26-38(48-7)33(6)41-42-34(27-49-41)20-16-17-22-36(45)30(3)24-28/h8-24,27,29-33,35-38,40,43-46H,25-26H2,1-7H3/b10-9+,11-8+,18-12-,19-13-,20-16+,21-14+,22-17-,23-15-,28-24+
InChIKeyATQKOUYCGKRYRF-GDDXYXLTSA-N
MW691.91 g/mol
LogP6.72
Rot. Bonds5

About (6E,8E,10Z,16Z,18E,20Z,22E,26Z,28E)-13-(3,5-dihydroxyhexan-2-yl)-5,25-dihydroxy-3-methoxy-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one

(6E,8E,10Z,16Z,18E,20Z,22E,26Z,28E)-13-(3,5-dihydroxyhexan-2-yl)-5,25-dihydroxy-3-methoxy-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one (PubChem CID 10818425) has the molecular formula C41H57NO8 and a molecular weight of 691.91 g/mol. Its IUPAC name is (6E,8E,10Z,16Z,18E,20Z,22E,26Z,28E)-13-(3,5-dihydroxyhexan-2-yl)-5,25-dihydroxy-3-methoxy-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one.

Molecular Properties

Compound Name(6E,8E,10Z,16Z,18E,20Z,22E,26Z,28E)-13-(3,5-dihydroxyhexan-2-yl)-5,25-dihydroxy-3-methoxy-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one
PubChem CID10818425
Molecular FormulaC41H57NO8
Molecular Weight691.91 g/mol
Exact Mass691.41
IUPAC Name(6E,8E,10Z,16Z,18E,20Z,22E,26Z,28E)-13-(3,5-dihydroxyhexan-2-yl)-5,25-dihydroxy-3-methoxy-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one
SMILESCOC1CC(O)/C=C/C=C/C=C\C(C)C(C(C)C(O)CC(C)O)OC(=O)/C=C\C=C\C=C/C(C)=C/C(C)C(O)/C=C\C=C\c2coc(n2)C1C
InChIInChI=1S/C41H57NO8/c1-28-18-12-8-11-15-23-39(47)50-40(32(5)37(46)25-31(4)43)29(2)19-13-9-10-14-21-35(44)26-38(48-7)33(6)41-42-34(27-49-41)20-16-17-22-36(45)30(3)24-28/h8-24,27,29-33,35-38,40,43-46H,25-26H2,1-7H3/b10-9+,11-8+,18-12-,19-13-,20-16+,21-14+,22-17-,23-15-,28-24+
InChIKeyATQKOUYCGKRYRF-GDDXYXLTSA-N
XLogP6.72
TPSA142.48 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.91
LogP ≤ 56.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (6E,8E,10Z,16Z,18E,20Z,22E,26Z,28E)-13-(3,5-dihydroxyhexan-2-yl)-5,25-dihydroxy-3-methoxy-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6E,8E,10Z,16Z,18E,20Z,22E,26Z,28E)-13-(3,5-dihydroxyhexan-2-yl)-5,25-dihydroxy-3-methoxy-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one?
The IUPAC name of (6E,8E,10Z,16Z,18E,20Z,22E,26Z,28E)-13-(3,5-dihydroxyhexan-2-yl)-5,25-dihydroxy-3-methoxy-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one (CID 10818425) is (6E,8E,10Z,16Z,18E,20Z,22E,26Z,28E)-13-(3,5-dihydroxyhexan-2-yl)-5,25-dihydroxy-3-methoxy-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one.
What is the SMILES notation for (6E,8E,10Z,16Z,18E,20Z,22E,26Z,28E)-13-(3,5-dihydroxyhexan-2-yl)-5,25-dihydroxy-3-methoxy-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one?
The canonical SMILES for (6E,8E,10Z,16Z,18E,20Z,22E,26Z,28E)-13-(3,5-dihydroxyhexan-2-yl)-5,25-dihydroxy-3-methoxy-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one is COC1CC(O)/C=C/C=C/C=C\C(C)C(C(C)C(O)CC(C)O)OC(=O)/C=C\C=C\C=C/C(C)=C/C(C)C(O)/C=C\C=C\c2coc(n2)C1C.
What is the InChIKey of (6E,8E,10Z,16Z,18E,20Z,22E,26Z,28E)-13-(3,5-dihydroxyhexan-2-yl)-5,25-dihydroxy-3-methoxy-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one?
The InChIKey is ATQKOUYCGKRYRF-GDDXYXLTSA-N. The full InChI is InChI=1S/C41H57NO8/c1-28-18-12-8-11-15-23-39(47)50-40(32(5)37(46)25-31(4)43)29(2)19-13-9-10-14-21-35(44)26-38(48-7)33(6)41-42-34(27-49-41)20-16-17-22-36(45)30(3)24-28/h8-24,27,29-33,35-38,40,43-46H,25-26H2,1-7H3/b10-9+,11-8+,18-12-,19-13-,20-16+,21-14+,22-17-,23-15-,28-24+.
What are the key properties of (6E,8E,10Z,16Z,18E,20Z,22E,26Z,28E)-13-(3,5-dihydroxyhexan-2-yl)-5,25-dihydroxy-3-methoxy-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one?
(6E,8E,10Z,16Z,18E,20Z,22E,26Z,28E)-13-(3,5-dihydroxyhexan-2-yl)-5,25-dihydroxy-3-methoxy-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one has a molecular weight of 691.91 g/mol, XLogP of 6.72, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,8E,10Z,16Z,18E,20Z,22E,26Z,28E)-13-(3,5-dihydroxyhexan-2-yl)-5,25-dihydroxy-3-methoxy-2,12,22,24-tetramethyl-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one is sourced from PubChem (CID 10818425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).