(2R,3R,6R,7S,8S,9R)-3-[(2R,3S)-2-hydroxy-3-(hydroxymethyl)pentan-2-yl]-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one

C37H65NO12 — CID 11388481

About (2R,3R,6R,7S,8S,9R)-3-[(2R,3S)-2-hydroxy-3-(hydroxymethyl)pentan-2-yl]-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one

(2R,3R,6R,7S,8S,9R)-3-[(2R,3S)-2-hydroxy-3-(hydroxymethyl)pentan-2-yl]-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one (PubChem CID 11388481) has the molecular formula C37H65NO12 and a molecular weight of 715.92 g/mol. Its IUPAC name is (2R,3R,6R,7S,8S,9R)-3-[(2R,3S)-2-hydroxy-3-(hydroxymethyl)pentan-2-yl]-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one.

Molecular Properties

• Compound Name: (2R,3R,6R,7S,8S,9R)-3-[(2R,3S)-2-hydroxy-3-(hydroxymethyl)pentan-2-yl]-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one
• PubChem CID: 11388481
• Molecular Formula: C37H65NO12
• Molecular Weight: 715.92 g/mol
• Exact Mass: 715.45
• IUPAC Name: (2R,3R,6R,7S,8S,9R)-3-[(2R,3S)-2-hydroxy-3-(hydroxymethyl)pentan-2-yl]-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one
• SMILES: CC[C@@H](CO)[C@@](C)(O)[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@H]2O)C2(C)CC(C)=C(O2)[C@@H]1C
• InChI: InChI=1S/C37H65NO12/c1-13-24(17-39)37(10,43)32-20(4)28-18(2)15-36(9,50-28)31(49-34-27(40)25(38-11)14-19(3)45-34)21(5)29(22(6)33(42)48-32)47-26-16-35(8,44-12)30(41)23(7)46-26/h19-27,29-32,34,38-41,43H,13-17H2,1-12H3/t19-,20+,21+,22-,23+,24+,25+,26+,27-,29+,30+,31-,32-,34+,35-,36?,37-/m1/s1
• InChIKey: MEKQSDZSGDVVQP-NFDOVYCISA-N
• XLogP: 2.80
• TPSA: 174.63 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.92
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2R,3R,6R,7S,8S,9R)-3-[(2R,3S)-2-hydroxy-3-(hydroxymethyl)pentan-2-yl]-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one?

The IUPAC name of (2R,3R,6R,7S,8S,9R)-3-[(2R,3S)-2-hydroxy-3-(hydroxymethyl)pentan-2-yl]-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one (CID 11388481) is (2R,3R,6R,7S,8S,9R)-3-[(2R,3S)-2-hydroxy-3-(hydroxymethyl)pentan-2-yl]-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one.

What is the SMILES notation for (2R,3R,6R,7S,8S,9R)-3-[(2R,3S)-2-hydroxy-3-(hydroxymethyl)pentan-2-yl]-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one?

The canonical SMILES for (2R,3R,6R,7S,8S,9R)-3-[(2R,3S)-2-hydroxy-3-(hydroxymethyl)pentan-2-yl]-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one is CC[C@@H](CO)[C@@](C)(O)[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](NC)[C@H]2O)C2(C)CC(C)=C(O2)[C@@H]1C.

What is the InChIKey of (2R,3R,6R,7S,8S,9R)-3-[(2R,3S)-2-hydroxy-3-(hydroxymethyl)pentan-2-yl]-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one?

The InChIKey is MEKQSDZSGDVVQP-NFDOVYCISA-N. The full InChI is InChI=1S/C37H65NO12/c1-13-24(17-39)37(10,43)32-20(4)28-18(2)15-36(9,50-28)31(49-34-27(40)25(38-11)14-19(3)45-34)21(5)29(22(6)33(42)48-32)47-26-16-35(8,44-12)30(41)23(7)46-26/h19-27,29-32,34,38-41,43H,13-17H2,1-12H3/t19-,20+,21+,22-,23+,24+,25+,26+,27-,29+,30+,31-,32-,34+,35-,36?,37-/m1/s1.

What are the key properties of (2R,3R,6R,7S,8S,9R)-3-[(2R,3S)-2-hydroxy-3-(hydroxymethyl)pentan-2-yl]-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one?

(2R,3R,6R,7S,8S,9R)-3-[(2R,3S)-2-hydroxy-3-(hydroxymethyl)pentan-2-yl]-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one has a molecular weight of 715.92 g/mol, XLogP of 2.80, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,6R,7S,8S,9R)-3-[(2R,3S)-2-hydroxy-3-(hydroxymethyl)pentan-2-yl]-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-9-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-5-one is sourced from PubChem (CID 11388481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).