(6E,8E,10Z,16Z,18E,20Z,22E,26Z,28E)-13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-25-[(2S,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-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

C49H71NO12 — CID 10440674

IUPAC(6E,8E,10Z,16Z,18E,20Z,22E,26Z,28E)-13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-25-[(2S,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-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@H]2O[C@H](C)[C@@H](O)[C@H](OC)[C@H]2OC)/C=C\C=C\c2coc(n2)C1C
InChIInChI=1S/C49H71NO12/c1-31-21-15-11-14-18-26-43(54)62-45(35(5)40(53)28-34(4)51)32(2)22-16-12-13-17-24-39(52)29-42(56-8)36(6)48-50-38(30-59-48)23-19-20-25-41(33(3)27-31)61-49-47(58-10)46(57-9)44(55)37(7)60-49/h11-27,30,32-37,39-42,44-47,49,51-53,55H,28-29H2,1-10H3/b13-12+,14-11+,21-15-,22-16-,23-19+,24-17+,25-20-,26-18-,31-27+/t32?,33?,34?,35?,36?,37-,39?,40?,41?,42?,44-,45?,46+,47-,49-/m1/s1
InChIKeyOVMUGRSUGHRYEC-LFIVYKEGSA-N
MW866.10 g/mol
LogP6.88
Rot. Bonds9

About (6E,8E,10Z,16Z,18E,20Z,22E,26Z,28E)-13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-25-[(2S,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-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-hydroxy-25-[(2S,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-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 10440674) has the molecular formula C49H71NO12 and a molecular weight of 866.10 g/mol. Its IUPAC name is (6E,8E,10Z,16Z,18E,20Z,22E,26Z,28E)-13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-25-[(2S,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-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-hydroxy-25-[(2S,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-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 CID10440674
Molecular FormulaC49H71NO12
Molecular Weight866.10 g/mol
Exact Mass865.50
IUPAC Name(6E,8E,10Z,16Z,18E,20Z,22E,26Z,28E)-13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-25-[(2S,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-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@H]2O[C@H](C)[C@@H](O)[C@H](OC)[C@H]2OC)/C=C\C=C\c2coc(n2)C1C
InChIInChI=1S/C49H71NO12/c1-31-21-15-11-14-18-26-43(54)62-45(35(5)40(53)28-34(4)51)32(2)22-16-12-13-17-24-39(52)29-42(56-8)36(6)48-50-38(30-59-48)23-19-20-25-41(33(3)27-31)61-49-47(58-10)46(57-9)44(55)37(7)60-49/h11-27,30,32-37,39-42,44-47,49,51-53,55H,28-29H2,1-10H3/b13-12+,14-11+,21-15-,22-16-,23-19+,24-17+,25-20-,26-18-,31-27+/t32?,33?,34?,35?,36?,37-,39?,40?,41?,42?,44-,45?,46+,47-,49-/m1/s1
InChIKeyOVMUGRSUGHRYEC-LFIVYKEGSA-N
XLogP6.88
TPSA179.40 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.10
LogP ≤ 56.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze (6E,8E,10Z,16Z,18E,20Z,22E,26Z,28E)-13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-25-[(2S,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-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-hydroxy-25-[(2S,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-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-hydroxy-25-[(2S,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-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 10440674) is (6E,8E,10Z,16Z,18E,20Z,22E,26Z,28E)-13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-25-[(2S,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-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-hydroxy-25-[(2S,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-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-hydroxy-25-[(2S,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-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@H]2O[C@H](C)[C@@H](O)[C@H](OC)[C@H]2OC)/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-hydroxy-25-[(2S,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-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 OVMUGRSUGHRYEC-LFIVYKEGSA-N. The full InChI is InChI=1S/C49H71NO12/c1-31-21-15-11-14-18-26-43(54)62-45(35(5)40(53)28-34(4)51)32(2)22-16-12-13-17-24-39(52)29-42(56-8)36(6)48-50-38(30-59-48)23-19-20-25-41(33(3)27-31)61-49-47(58-10)46(57-9)44(55)37(7)60-49/h11-27,30,32-37,39-42,44-47,49,51-53,55H,28-29H2,1-10H3/b13-12+,14-11+,21-15-,22-16-,23-19+,24-17+,25-20-,26-18-,31-27+/t32?,33?,34?,35?,36?,37-,39?,40?,41?,42?,44-,45?,46+,47-,49-/m1/s1.
What are the key properties of (6E,8E,10Z,16Z,18E,20Z,22E,26Z,28E)-13-(3,5-dihydroxyhexan-2-yl)-5-hydroxy-25-[(2S,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-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-hydroxy-25-[(2S,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-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 866.10 g/mol, XLogP of 6.88, 9 rotatable bonds, 4 hydrogen bond donors, and 13 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-hydroxy-25-[(2S,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-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 10440674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).