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

C48H69NO12 — CID 10795654

IUPAC(6E,8E,10Z,16Z,18E,20Z,22E,26Z,28E)-13-(3,5-dihydroxyhexan-2-yl)-3,5-dihydroxy-25-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-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](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](O)[C@@H]1OC
InChIInChI=1S/C48H69NO12/c1-30-20-14-10-13-17-25-42(54)61-44(34(5)39(52)27-33(4)50)31(2)21-15-11-12-16-23-38(51)28-40(53)35(6)47-49-37(29-58-47)22-18-19-24-41(32(3)26-30)60-48-46(57-9)45(56-8)43(55)36(7)59-48/h10-26,29,31-36,38-41,43-46,48,50-53,55H,27-28H2,1-9H3/b12-11+,13-10+,20-14-,21-15-,22-18+,23-16+,24-19-,25-17-,30-26+/t31?,32?,33?,34?,35?,36-,38?,39?,40?,41?,43-,44?,45+,46-,48+/m1/s1
InChIKeyFWDYAUGDLMQNBQ-XZXGPIRGSA-N
MW852.08 g/mol
LogP6.23
Rot. Bonds8

About (6E,8E,10Z,16Z,18E,20Z,22E,26Z,28E)-13-(3,5-dihydroxyhexan-2-yl)-3,5-dihydroxy-25-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-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)-3,5-dihydroxy-25-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-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 10795654) has the molecular formula C48H69NO12 and a molecular weight of 852.08 g/mol. Its IUPAC name is (6E,8E,10Z,16Z,18E,20Z,22E,26Z,28E)-13-(3,5-dihydroxyhexan-2-yl)-3,5-dihydroxy-25-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-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)-3,5-dihydroxy-25-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-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 CID10795654
Molecular FormulaC48H69NO12
Molecular Weight852.08 g/mol
Exact Mass851.48
IUPAC Name(6E,8E,10Z,16Z,18E,20Z,22E,26Z,28E)-13-(3,5-dihydroxyhexan-2-yl)-3,5-dihydroxy-25-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-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](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](O)[C@@H]1OC
InChIInChI=1S/C48H69NO12/c1-30-20-14-10-13-17-25-42(54)61-44(34(5)39(52)27-33(4)50)31(2)21-15-11-12-16-23-38(51)28-40(53)35(6)47-49-37(29-58-47)22-18-19-24-41(32(3)26-30)60-48-46(57-9)45(56-8)43(55)36(7)59-48/h10-26,29,31-36,38-41,43-46,48,50-53,55H,27-28H2,1-9H3/b12-11+,13-10+,20-14-,21-15-,22-18+,23-16+,24-19-,25-17-,30-26+/t31?,32?,33?,34?,35?,36-,38?,39?,40?,41?,43-,44?,45+,46-,48+/m1/s1
InChIKeyFWDYAUGDLMQNBQ-XZXGPIRGSA-N
XLogP6.23
TPSA190.40 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.08
LogP ≤ 56.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze (6E,8E,10Z,16Z,18E,20Z,22E,26Z,28E)-13-(3,5-dihydroxyhexan-2-yl)-3,5-dihydroxy-25-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-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)-3,5-dihydroxy-25-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-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)-3,5-dihydroxy-25-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-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 10795654) is (6E,8E,10Z,16Z,18E,20Z,22E,26Z,28E)-13-(3,5-dihydroxyhexan-2-yl)-3,5-dihydroxy-25-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-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)-3,5-dihydroxy-25-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-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)-3,5-dihydroxy-25-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-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](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](O)[C@@H]1OC.
What is the InChIKey of (6E,8E,10Z,16Z,18E,20Z,22E,26Z,28E)-13-(3,5-dihydroxyhexan-2-yl)-3,5-dihydroxy-25-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-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 FWDYAUGDLMQNBQ-XZXGPIRGSA-N. The full InChI is InChI=1S/C48H69NO12/c1-30-20-14-10-13-17-25-42(54)61-44(34(5)39(52)27-33(4)50)31(2)21-15-11-12-16-23-38(51)28-40(53)35(6)47-49-37(29-58-47)22-18-19-24-41(32(3)26-30)60-48-46(57-9)45(56-8)43(55)36(7)59-48/h10-26,29,31-36,38-41,43-46,48,50-53,55H,27-28H2,1-9H3/b12-11+,13-10+,20-14-,21-15-,22-18+,23-16+,24-19-,25-17-,30-26+/t31?,32?,33?,34?,35?,36-,38?,39?,40?,41?,43-,44?,45+,46-,48+/m1/s1.
What are the key properties of (6E,8E,10Z,16Z,18E,20Z,22E,26Z,28E)-13-(3,5-dihydroxyhexan-2-yl)-3,5-dihydroxy-25-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-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)-3,5-dihydroxy-25-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-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 852.08 g/mol, XLogP of 6.23, 8 rotatable bonds, 5 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)-3,5-dihydroxy-25-[(2R,3R,4S,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy-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 10795654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).