(2S,3R,6R,7S,8S,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one

C37H65NO11 — CID 16661119

About (2S,3R,6R,7S,8S,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one

(2S,3R,6R,7S,8S,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one (PubChem CID 16661119) has the molecular formula C37H65NO11 and a molecular weight of 699.92 g/mol. Its IUPAC name is (2S,3R,6R,7S,8S,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one.

Molecular Properties

• Compound Name: (2S,3R,6R,7S,8S,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one
• PubChem CID: 16661119
• Molecular Formula: C37H65NO11
• Molecular Weight: 699.92 g/mol
• Exact Mass: 699.46
• IUPAC Name: (2S,3R,6R,7S,8S,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one
• SMILES: CC[C@H]1O[C@@]1(C)[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](N(C)C)[C@H]2O)[C@@]2(C)CC(C)C(O2)[C@@H]1C
• InChI: InChI=1S/C37H65NO11/c1-14-25-37(10,48-25)32-20(4)28-18(2)16-36(9,49-28)31(47-34-27(39)24(38(11)12)15-19(3)43-34)21(5)29(22(6)33(41)46-32)45-26-17-35(8,42-13)30(40)23(7)44-26/h18-32,34,39-40H,14-17H2,1-13H3/t18?,19-,20+,21+,22-,23+,24+,25-,26+,27-,28?,29+,30+,31-,32-,34+,35-,36-,37-/m1/s1
• InChIKey: UATXLDADUGZCCX-BUSOHOHVSA-N
• XLogP: 3.67
• TPSA: 137.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.92
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R,6R,7S,8S,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one?

The IUPAC name of (2S,3R,6R,7S,8S,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one (CID 16661119) is (2S,3R,6R,7S,8S,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one.

What is the SMILES notation for (2S,3R,6R,7S,8S,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one?

The canonical SMILES for (2S,3R,6R,7S,8S,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one is CC[C@H]1O[C@@]1(C)[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](N(C)C)[C@H]2O)[C@@]2(C)CC(C)C(O2)[C@@H]1C.

What is the InChIKey of (2S,3R,6R,7S,8S,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one?

The InChIKey is UATXLDADUGZCCX-BUSOHOHVSA-N. The full InChI is InChI=1S/C37H65NO11/c1-14-25-37(10,48-25)32-20(4)28-18(2)16-36(9,49-28)31(47-34-27(39)24(38(11)12)15-19(3)43-34)21(5)29(22(6)33(41)46-32)45-26-17-35(8,42-13)30(40)23(7)44-26/h18-32,34,39-40H,14-17H2,1-13H3/t18?,19-,20+,21+,22-,23+,24+,25-,26+,27-,28?,29+,30+,31-,32-,34+,35-,36-,37-/m1/s1.

What are the key properties of (2S,3R,6R,7S,8S,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one?

(2S,3R,6R,7S,8S,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one has a molecular weight of 699.92 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,6R,7S,8S,9R,10R)-9-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-3-[(2R,3R)-3-ethyl-2-methyloxiran-2-yl]-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-4,13-dioxabicyclo[8.2.1]tridecan-5-one is sourced from PubChem (CID 16661119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).