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

C47H67NO12 — CID 10748075

IUPAC(6E,8E,10Z,16Z,18E,20Z,22E,26Z,28E)-13-(3,5-dihydroxyhexan-2-yl)-25-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-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
SMILESCO[C@@H]1[C@@H](O)[C@H](OC2/C=C\C=C\c3coc(n3)C(C)C(O)CC(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/C2C)O[C@H](C)[C@H]1O
InChIInChI=1S/C47H67NO12/c1-29-19-13-9-12-16-24-41(53)60-44(33(5)38(51)26-32(4)49)30(2)20-14-10-11-15-22-37(50)27-39(52)34(6)46-48-36(28-57-46)21-17-18-23-40(31(3)25-29)59-47-43(55)45(56-8)42(54)35(7)58-47/h9-25,28,30-35,37-40,42-45,47,49-52,54-55H,26-27H2,1-8H3/b11-10+,12-9+,19-13-,20-14-,21-17+,22-15+,23-18-,24-16-,29-25+/t30?,31?,32?,33?,34?,35-,37?,38?,39?,40?,42-,43-,44?,45+,47+/m1/s1
InChIKeyHWGRMPUVMIHVLL-ZGHACMAFSA-N
MW838.05 g/mol
LogP5.58
Rot. Bonds7

About (6E,8E,10Z,16Z,18E,20Z,22E,26Z,28E)-13-(3,5-dihydroxyhexan-2-yl)-25-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-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)-25-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-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 10748075) has the molecular formula C47H67NO12 and a molecular weight of 838.05 g/mol. Its IUPAC name is (6E,8E,10Z,16Z,18E,20Z,22E,26Z,28E)-13-(3,5-dihydroxyhexan-2-yl)-25-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-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)-25-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-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 CID10748075
Molecular FormulaC47H67NO12
Molecular Weight838.05 g/mol
Exact Mass837.47
IUPAC Name(6E,8E,10Z,16Z,18E,20Z,22E,26Z,28E)-13-(3,5-dihydroxyhexan-2-yl)-25-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-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
SMILESCO[C@@H]1[C@@H](O)[C@H](OC2/C=C\C=C\c3coc(n3)C(C)C(O)CC(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/C2C)O[C@H](C)[C@H]1O
InChIInChI=1S/C47H67NO12/c1-29-19-13-9-12-16-24-41(53)60-44(33(5)38(51)26-32(4)49)30(2)20-14-10-11-15-22-37(50)27-39(52)34(6)46-48-36(28-57-46)21-17-18-23-40(31(3)25-29)59-47-43(55)45(56-8)42(54)35(7)58-47/h9-25,28,30-35,37-40,42-45,47,49-52,54-55H,26-27H2,1-8H3/b11-10+,12-9+,19-13-,20-14-,21-17+,22-15+,23-18-,24-16-,29-25+/t30?,31?,32?,33?,34?,35-,37?,38?,39?,40?,42-,43-,44?,45+,47+/m1/s1
InChIKeyHWGRMPUVMIHVLL-ZGHACMAFSA-N
XLogP5.58
TPSA201.40 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500838.05
LogP ≤ 55.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze (6E,8E,10Z,16Z,18E,20Z,22E,26Z,28E)-13-(3,5-dihydroxyhexan-2-yl)-25-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-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)-25-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-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)-25-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-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 10748075) is (6E,8E,10Z,16Z,18E,20Z,22E,26Z,28E)-13-(3,5-dihydroxyhexan-2-yl)-25-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-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)-25-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-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)-25-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-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 CO[C@@H]1[C@@H](O)[C@H](OC2/C=C\C=C\c3coc(n3)C(C)C(O)CC(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/C2C)O[C@H](C)[C@H]1O.
What is the InChIKey of (6E,8E,10Z,16Z,18E,20Z,22E,26Z,28E)-13-(3,5-dihydroxyhexan-2-yl)-25-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-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 HWGRMPUVMIHVLL-ZGHACMAFSA-N. The full InChI is InChI=1S/C47H67NO12/c1-29-19-13-9-12-16-24-41(53)60-44(33(5)38(51)26-32(4)49)30(2)20-14-10-11-15-22-37(50)27-39(52)34(6)46-48-36(28-57-46)21-17-18-23-40(31(3)25-29)59-47-43(55)45(56-8)42(54)35(7)58-47/h9-25,28,30-35,37-40,42-45,47,49-52,54-55H,26-27H2,1-8H3/b11-10+,12-9+,19-13-,20-14-,21-17+,22-15+,23-18-,24-16-,29-25+/t30?,31?,32?,33?,34?,35-,37?,38?,39?,40?,42-,43-,44?,45+,47+/m1/s1.
What are the key properties of (6E,8E,10Z,16Z,18E,20Z,22E,26Z,28E)-13-(3,5-dihydroxyhexan-2-yl)-25-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-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)-25-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-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 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 (6E,8E,10Z,16Z,18E,20Z,22E,26Z,28E)-13-(3,5-dihydroxyhexan-2-yl)-25-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-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 10748075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).