(1S,2R,6R,7R,8E,10E,13R,15R,16S)-16-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-15-[2-[4-[4-(dimethylamino)phenyl]triazol-1-yl]ethyl]-6-ethyl-2-hydroxy-7-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9,13-dimethyl-5-oxabicyclo[9.5.0]hexadeca-8,10-diene-4,12-dione

C48H73N5O13 — CID 130456179

About (1S,2R,6R,7R,8E,10E,13R,15R,16S)-16-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-15-[2-[4-[4-(dimethylamino)phenyl]triazol-1-yl]ethyl]-6-ethyl-2-hydroxy-7-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9,13-dimethyl-5-oxabicyclo[9.5.0]hexadeca-8,10-diene-4,12-dione

(1S,2R,6R,7R,8E,10E,13R,15R,16S)-16-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-15-[2-[4-[4-(dimethylamino)phenyl]triazol-1-yl]ethyl]-6-ethyl-2-hydroxy-7-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9,13-dimethyl-5-oxabicyclo[9.5.0]hexadeca-8,10-diene-4,12-dione (PubChem CID 130456179) has the molecular formula C48H73N5O13 and a molecular weight of 928.13 g/mol. Its IUPAC name is (1S,2R,6R,7R,8E,10E,13R,15R,16S)-16-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-15-[2-[4-[4-(dimethylamino)phenyl]triazol-1-yl]ethyl]-6-ethyl-2-hydroxy-7-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9,13-dimethyl-5-oxabicyclo[9.5.0]hexadeca-8,10-diene-4,12-dione.

Molecular Properties

• Compound Name: (1S,2R,6R,7R,8E,10E,13R,15R,16S)-16-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-15-[2-[4-[4-(dimethylamino)phenyl]triazol-1-yl]ethyl]-6-ethyl-2-hydroxy-7-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9,13-dimethyl-5-oxabicyclo[9.5.0]hexadeca-8,10-diene-4,12-dione
• PubChem CID: 130456179
• Molecular Formula: C48H73N5O13
• Molecular Weight: 928.13 g/mol
• Exact Mass: 927.52
• IUPAC Name: (1S,2R,6R,7R,8E,10E,13R,15R,16S)-16-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-15-[2-[4-[4-(dimethylamino)phenyl]triazol-1-yl]ethyl]-6-ethyl-2-hydroxy-7-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9,13-dimethyl-5-oxabicyclo[9.5.0]hexadeca-8,10-diene-4,12-dione
• SMILES: CC[C@H]1OC(=O)C[C@@H](O)[C@@H]2/C(=C\C(C)=C\[C@@H]1COC1OC(C)C(O)C(OC)C1OC)C(=O)[C@H](C)C[C@H](CCn1cc(-c3ccc(N(C)C)cc3)nn1)[C@@H]2O[C@@H]1O[C@H](C)C(O)C(N(C)C)C1O
• InChI: InChI=1S/C48H73N5O13/c1-12-36-31(24-62-48-46(61-11)45(60-10)42(58)28(5)64-48)19-25(2)20-33-38(35(54)22-37(55)65-36)44(66-47-43(59)39(52(8)9)41(57)27(4)63-47)30(21-26(3)40(33)56)17-18-53-23-34(49-50-53)29-13-15-32(16-14-29)51(6)7/h13-16,19-20,23,26-28,30-31,35-36,38-39,41-48,54,57-59H,12,17-18,21-22,24H2,1-11H3/b25-19+,33-20+/t26-,27-,28?,30+,31-,35-,36-,38+,39?,41?,42?,43?,44+,45?,46?,47+,48?/m1/s1
• InChIKey: IMPBWJAMBPOYQO-OJPBXTBZSA-N
• XLogP: 2.75
• TPSA: 216.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.13
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7R,8E,10E,13R,15R,16S)-16-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-15-[2-[4-[4-(dimethylamino)phenyl]triazol-1-yl]ethyl]-6-ethyl-2-hydroxy-7-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9,13-dimethyl-5-oxabicyclo[9.5.0]hexadeca-8,10-diene-4,12-dione?

The IUPAC name of (1S,2R,6R,7R,8E,10E,13R,15R,16S)-16-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-15-[2-[4-[4-(dimethylamino)phenyl]triazol-1-yl]ethyl]-6-ethyl-2-hydroxy-7-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9,13-dimethyl-5-oxabicyclo[9.5.0]hexadeca-8,10-diene-4,12-dione (CID 130456179) is (1S,2R,6R,7R,8E,10E,13R,15R,16S)-16-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-15-[2-[4-[4-(dimethylamino)phenyl]triazol-1-yl]ethyl]-6-ethyl-2-hydroxy-7-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9,13-dimethyl-5-oxabicyclo[9.5.0]hexadeca-8,10-diene-4,12-dione.

What is the SMILES notation for (1S,2R,6R,7R,8E,10E,13R,15R,16S)-16-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-15-[2-[4-[4-(dimethylamino)phenyl]triazol-1-yl]ethyl]-6-ethyl-2-hydroxy-7-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9,13-dimethyl-5-oxabicyclo[9.5.0]hexadeca-8,10-diene-4,12-dione?

The canonical SMILES for (1S,2R,6R,7R,8E,10E,13R,15R,16S)-16-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-15-[2-[4-[4-(dimethylamino)phenyl]triazol-1-yl]ethyl]-6-ethyl-2-hydroxy-7-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9,13-dimethyl-5-oxabicyclo[9.5.0]hexadeca-8,10-diene-4,12-dione is CC[C@H]1OC(=O)C[C@@H](O)[C@@H]2/C(=C\C(C)=C\[C@@H]1COC1OC(C)C(O)C(OC)C1OC)C(=O)[C@H](C)C[C@H](CCn1cc(-c3ccc(N(C)C)cc3)nn1)[C@@H]2O[C@@H]1O[C@H](C)C(O)C(N(C)C)C1O.

What is the InChIKey of (1S,2R,6R,7R,8E,10E,13R,15R,16S)-16-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-15-[2-[4-[4-(dimethylamino)phenyl]triazol-1-yl]ethyl]-6-ethyl-2-hydroxy-7-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9,13-dimethyl-5-oxabicyclo[9.5.0]hexadeca-8,10-diene-4,12-dione?

The InChIKey is IMPBWJAMBPOYQO-OJPBXTBZSA-N. The full InChI is InChI=1S/C48H73N5O13/c1-12-36-31(24-62-48-46(61-11)45(60-10)42(58)28(5)64-48)19-25(2)20-33-38(35(54)22-37(55)65-36)44(66-47-43(59)39(52(8)9)41(57)27(4)63-47)30(21-26(3)40(33)56)17-18-53-23-34(49-50-53)29-13-15-32(16-14-29)51(6)7/h13-16,19-20,23,26-28,30-31,35-36,38-39,41-48,54,57-59H,12,17-18,21-22,24H2,1-11H3/b25-19+,33-20+/t26-,27-,28?,30+,31-,35-,36-,38+,39?,41?,42?,43?,44+,45?,46?,47+,48?/m1/s1.

What are the key properties of (1S,2R,6R,7R,8E,10E,13R,15R,16S)-16-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-15-[2-[4-[4-(dimethylamino)phenyl]triazol-1-yl]ethyl]-6-ethyl-2-hydroxy-7-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9,13-dimethyl-5-oxabicyclo[9.5.0]hexadeca-8,10-diene-4,12-dione?

(1S,2R,6R,7R,8E,10E,13R,15R,16S)-16-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-15-[2-[4-[4-(dimethylamino)phenyl]triazol-1-yl]ethyl]-6-ethyl-2-hydroxy-7-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9,13-dimethyl-5-oxabicyclo[9.5.0]hexadeca-8,10-diene-4,12-dione has a molecular weight of 928.13 g/mol, XLogP of 2.75, 14 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,6R,7R,8E,10E,13R,15R,16S)-16-[(2R,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-15-[2-[4-[4-(dimethylamino)phenyl]triazol-1-yl]ethyl]-6-ethyl-2-hydroxy-7-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9,13-dimethyl-5-oxabicyclo[9.5.0]hexadeca-8,10-diene-4,12-dione is sourced from PubChem (CID 130456179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).