(6Z,8Z,10Z,16Z,18Z,20Z,22Z,26Z,28Z)-13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-3-methoxy-2,12,22,24-tetramethyl-25-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one

C47H67NO12 — CID 139583627

About (6Z,8Z,10Z,16Z,18Z,20Z,22Z,26Z,28Z)-13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-3-methoxy-2,12,22,24-tetramethyl-25-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one

(6Z,8Z,10Z,16Z,18Z,20Z,22Z,26Z,28Z)-13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-3-methoxy-2,12,22,24-tetramethyl-25-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-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 139583627) has the molecular formula C47H67NO12 and a molecular weight of 838.05 g/mol. Its IUPAC name is (6Z,8Z,10Z,16Z,18Z,20Z,22Z,26Z,28Z)-13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-3-methoxy-2,12,22,24-tetramethyl-25-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-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: (6Z,8Z,10Z,16Z,18Z,20Z,22Z,26Z,28Z)-13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-3-methoxy-2,12,22,24-tetramethyl-25-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-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: 139583627
• Molecular Formula: C47H67NO12
• Molecular Weight: 838.05 g/mol
• Exact Mass: 837.47
• IUPAC Name: (6Z,8Z,10Z,16Z,18Z,20Z,22Z,26Z,28Z)-13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-3-methoxy-2,12,22,24-tetramethyl-25-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one
• SMILES: 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(OC2OC(C)C(O)C(O)C2O)/C=C\C=C/c2coc(n2)C1C
• InChI: InChI=1S/C47H67NO12/c1-29-19-13-9-12-16-24-41(52)60-45(33(5)38(51)26-32(4)49)30(2)20-14-10-11-15-22-37(50)27-40(56-8)34(6)46-48-36(28-57-46)21-17-18-23-39(31(3)25-29)59-47-44(55)43(54)42(53)35(7)58-47/h9-25,28,30-35,37-40,42-45,47,49-51,53-55H,26-27H2,1-8H3/b11-10-,12-9-,19-13-,20-14-,21-17-,22-15-,23-18-,24-16-,29-25-
• InChIKey: OTUVKXUFJAKVNU-CSRSPGPNSA-N
• XLogP: 5.58
• TPSA: 201.40 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	838.05
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (6Z,8Z,10Z,16Z,18Z,20Z,22Z,26Z,28Z)-13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-3-methoxy-2,12,22,24-tetramethyl-25-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-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 (6Z,8Z,10Z,16Z,18Z,20Z,22Z,26Z,28Z)-13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-3-methoxy-2,12,22,24-tetramethyl-25-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-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 139583627) is (6Z,8Z,10Z,16Z,18Z,20Z,22Z,26Z,28Z)-13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-3-methoxy-2,12,22,24-tetramethyl-25-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-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 (6Z,8Z,10Z,16Z,18Z,20Z,22Z,26Z,28Z)-13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-3-methoxy-2,12,22,24-tetramethyl-25-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-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 (6Z,8Z,10Z,16Z,18Z,20Z,22Z,26Z,28Z)-13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-3-methoxy-2,12,22,24-tetramethyl-25-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-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(OC2OC(C)C(O)C(O)C2O)/C=C\C=C/c2coc(n2)C1C.

What is the InChIKey of (6Z,8Z,10Z,16Z,18Z,20Z,22Z,26Z,28Z)-13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-3-methoxy-2,12,22,24-tetramethyl-25-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-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 OTUVKXUFJAKVNU-CSRSPGPNSA-N. The full InChI is InChI=1S/C47H67NO12/c1-29-19-13-9-12-16-24-41(52)60-45(33(5)38(51)26-32(4)49)30(2)20-14-10-11-15-22-37(50)27-40(56-8)34(6)46-48-36(28-57-46)21-17-18-23-39(31(3)25-29)59-47-44(55)43(54)42(53)35(7)58-47/h9-25,28,30-35,37-40,42-45,47,49-51,53-55H,26-27H2,1-8H3/b11-10-,12-9-,19-13-,20-14-,21-17-,22-15-,23-18-,24-16-,29-25-.

What are the key properties of (6Z,8Z,10Z,16Z,18Z,20Z,22Z,26Z,28Z)-13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-3-methoxy-2,12,22,24-tetramethyl-25-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-14,32-dioxa-33-azabicyclo[28.2.1]tritriaconta-1(33),6,8,10,16,18,20,22,26,28,30-undecaen-15-one?

(6Z,8Z,10Z,16Z,18Z,20Z,22Z,26Z,28Z)-13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-3-methoxy-2,12,22,24-tetramethyl-25-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-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 838.05 g/mol, XLogP of 5.58, 7 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z,8Z,10Z,16Z,18Z,20Z,22Z,26Z,28Z)-13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-3-methoxy-2,12,22,24-tetramethyl-25-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-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 139583627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).