(2R,3R,5R,6E,8E,10Z,12S,13S,16Z,18E,20Z,22E,24R,25S,26Z,28E)-13-[(2S,3S,5R)-3,5-dihydroxyhexan-2-yl]-5-hydroxy-25-[(2R,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 155542930

About (2R,3R,5R,6E,8E,10Z,12S,13S,16Z,18E,20Z,22E,24R,25S,26Z,28E)-13-[(2S,3S,5R)-3,5-dihydroxyhexan-2-yl]-5-hydroxy-25-[(2R,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

(2R,3R,5R,6E,8E,10Z,12S,13S,16Z,18E,20Z,22E,24R,25S,26Z,28E)-13-[(2S,3S,5R)-3,5-dihydroxyhexan-2-yl]-5-hydroxy-25-[(2R,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 155542930) has the molecular formula C49H71NO12 and a molecular weight of 866.10 g/mol. Its IUPAC name is (2R,3R,5R,6E,8E,10Z,12S,13S,16Z,18E,20Z,22E,24R,25S,26Z,28E)-13-[(2S,3S,5R)-3,5-dihydroxyhexan-2-yl]-5-hydroxy-25-[(2R,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: (2R,3R,5R,6E,8E,10Z,12S,13S,16Z,18E,20Z,22E,24R,25S,26Z,28E)-13-[(2S,3S,5R)-3,5-dihydroxyhexan-2-yl]-5-hydroxy-25-[(2R,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: 155542930
• Molecular Formula: C49H71NO12
• Molecular Weight: 866.10 g/mol
• Exact Mass: 865.50
• IUPAC Name: (2R,3R,5R,6E,8E,10Z,12S,13S,16Z,18E,20Z,22E,24R,25S,26Z,28E)-13-[(2S,3S,5R)-3,5-dihydroxyhexan-2-yl]-5-hydroxy-25-[(2R,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
• SMILES: CO[C@H]1[C@H](O[C@H]2/C=C\C=C\c3coc(n3)[C@H](C)[C@H](OC)C[C@@H](O)/C=C/C=C/C=C\[C@H](C)[C@@H]([C@@H](C)[C@@H](O)C[C@@H](C)O)OC(=O)/C=C\C=C\C=C/C(C)=C/[C@H]2C)O[C@H](C)[C@@H](O)[C@@H]1OC
• InChI: 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-/m0/s1
• InChIKey: OVMUGRSUGHRYEC-GUZWRBQESA-N
• XLogP: 6.88
• TPSA: 179.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.10
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5R,6E,8E,10Z,12S,13S,16Z,18E,20Z,22E,24R,25S,26Z,28E)-13-[(2S,3S,5R)-3,5-dihydroxyhexan-2-yl]-5-hydroxy-25-[(2R,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 (2R,3R,5R,6E,8E,10Z,12S,13S,16Z,18E,20Z,22E,24R,25S,26Z,28E)-13-[(2S,3S,5R)-3,5-dihydroxyhexan-2-yl]-5-hydroxy-25-[(2R,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 155542930) is (2R,3R,5R,6E,8E,10Z,12S,13S,16Z,18E,20Z,22E,24R,25S,26Z,28E)-13-[(2S,3S,5R)-3,5-dihydroxyhexan-2-yl]-5-hydroxy-25-[(2R,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 (2R,3R,5R,6E,8E,10Z,12S,13S,16Z,18E,20Z,22E,24R,25S,26Z,28E)-13-[(2S,3S,5R)-3,5-dihydroxyhexan-2-yl]-5-hydroxy-25-[(2R,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 (2R,3R,5R,6E,8E,10Z,12S,13S,16Z,18E,20Z,22E,24R,25S,26Z,28E)-13-[(2S,3S,5R)-3,5-dihydroxyhexan-2-yl]-5-hydroxy-25-[(2R,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 CO[C@H]1[C@H](O[C@H]2/C=C\C=C\c3coc(n3)[C@H](C)[C@H](OC)C[C@@H](O)/C=C/C=C/C=C\[C@H](C)[C@@H]([C@@H](C)[C@@H](O)C[C@@H](C)O)OC(=O)/C=C\C=C\C=C/C(C)=C/[C@H]2C)O[C@H](C)[C@@H](O)[C@@H]1OC.

What is the InChIKey of (2R,3R,5R,6E,8E,10Z,12S,13S,16Z,18E,20Z,22E,24R,25S,26Z,28E)-13-[(2S,3S,5R)-3,5-dihydroxyhexan-2-yl]-5-hydroxy-25-[(2R,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-GUZWRBQESA-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-/m0/s1.

What are the key properties of (2R,3R,5R,6E,8E,10Z,12S,13S,16Z,18E,20Z,22E,24R,25S,26Z,28E)-13-[(2S,3S,5R)-3,5-dihydroxyhexan-2-yl]-5-hydroxy-25-[(2R,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?

(2R,3R,5R,6E,8E,10Z,12S,13S,16Z,18E,20Z,22E,24R,25S,26Z,28E)-13-[(2S,3S,5R)-3,5-dihydroxyhexan-2-yl]-5-hydroxy-25-[(2R,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 (2R,3R,5R,6E,8E,10Z,12S,13S,16Z,18E,20Z,22E,24R,25S,26Z,28E)-13-[(2S,3S,5R)-3,5-dihydroxyhexan-2-yl]-5-hydroxy-25-[(2R,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 155542930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).