(1R,2S,3R,6R,7S,8S,9R,10S,12R)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-(4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,6,8,10,12-pentamethyl-3-[(2R,3S)-2-methyl-3-propyloxiran-2-yl]-4,13-dioxabicyclo[8.2.1]tridecan-5-one

C38H67NO10 — CID 158341696

About (1R,2S,3R,6R,7S,8S,9R,10S,12R)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-(4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,6,8,10,12-pentamethyl-3-[(2R,3S)-2-methyl-3-propyloxiran-2-yl]-4,13-dioxabicyclo[8.2.1]tridecan-5-one

(1R,2S,3R,6R,7S,8S,9R,10S,12R)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-(4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,6,8,10,12-pentamethyl-3-[(2R,3S)-2-methyl-3-propyloxiran-2-yl]-4,13-dioxabicyclo[8.2.1]tridecan-5-one (PubChem CID 158341696) has the molecular formula C38H67NO10 and a molecular weight of 697.95 g/mol. Its IUPAC name is (1R,2S,3R,6R,7S,8S,9R,10S,12R)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-(4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,6,8,10,12-pentamethyl-3-[(2R,3S)-2-methyl-3-propyloxiran-2-yl]-4,13-dioxabicyclo[8.2.1]tridecan-5-one.

Molecular Properties

• Compound Name: (1R,2S,3R,6R,7S,8S,9R,10S,12R)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-(4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,6,8,10,12-pentamethyl-3-[(2R,3S)-2-methyl-3-propyloxiran-2-yl]-4,13-dioxabicyclo[8.2.1]tridecan-5-one
• PubChem CID: 158341696
• Molecular Formula: C38H67NO10
• Molecular Weight: 697.95 g/mol
• Exact Mass: 697.48
• IUPAC Name: (1R,2S,3R,6R,7S,8S,9R,10S,12R)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-(4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,6,8,10,12-pentamethyl-3-[(2R,3S)-2-methyl-3-propyloxiran-2-yl]-4,13-dioxabicyclo[8.2.1]tridecan-5-one
• SMILES: CCC[C@@H]1O[C@@]1(C)[C@@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)CC(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@]2(C)C[C@@H](C)[C@@H](O2)[C@@H]1C
• InChI: InChI=1S/C38H67NO10/c1-14-15-27-38(10,48-27)33-23(5)30-20(2)17-37(9,49-30)32(47-35-29(40)26(39(11)12)16-21(3)44-35)24(6)31(25(7)34(41)46-33)45-28-19-36(8,42-13)18-22(4)43-28/h20-33,35,40H,14-19H2,1-13H3/t20-,21?,22?,23+,24+,25-,26?,27+,28?,29?,30-,31+,32-,33-,35?,36?,37+,38-/m1/s1
• InChIKey: GRFXIZUBQKGGJV-VEPOLCDLSA-N
• XLogP: 5.09
• TPSA: 117.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	697.95
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,6R,7S,8S,9R,10S,12R)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-(4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,6,8,10,12-pentamethyl-3-[(2R,3S)-2-methyl-3-propyloxiran-2-yl]-4,13-dioxabicyclo[8.2.1]tridecan-5-one?

The IUPAC name of (1R,2S,3R,6R,7S,8S,9R,10S,12R)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-(4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,6,8,10,12-pentamethyl-3-[(2R,3S)-2-methyl-3-propyloxiran-2-yl]-4,13-dioxabicyclo[8.2.1]tridecan-5-one (CID 158341696) is (1R,2S,3R,6R,7S,8S,9R,10S,12R)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-(4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,6,8,10,12-pentamethyl-3-[(2R,3S)-2-methyl-3-propyloxiran-2-yl]-4,13-dioxabicyclo[8.2.1]tridecan-5-one.

What is the SMILES notation for (1R,2S,3R,6R,7S,8S,9R,10S,12R)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-(4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,6,8,10,12-pentamethyl-3-[(2R,3S)-2-methyl-3-propyloxiran-2-yl]-4,13-dioxabicyclo[8.2.1]tridecan-5-one?

The canonical SMILES for (1R,2S,3R,6R,7S,8S,9R,10S,12R)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-(4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,6,8,10,12-pentamethyl-3-[(2R,3S)-2-methyl-3-propyloxiran-2-yl]-4,13-dioxabicyclo[8.2.1]tridecan-5-one is CCC[C@@H]1O[C@@]1(C)[C@@H]1OC(=O)[C@H](C)[C@@H](OC2CC(C)(OC)CC(C)O2)[C@H](C)[C@@H](OC2OC(C)CC(N(C)C)C2O)[C@]2(C)C[C@@H](C)[C@@H](O2)[C@@H]1C.

What is the InChIKey of (1R,2S,3R,6R,7S,8S,9R,10S,12R)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-(4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,6,8,10,12-pentamethyl-3-[(2R,3S)-2-methyl-3-propyloxiran-2-yl]-4,13-dioxabicyclo[8.2.1]tridecan-5-one?

The InChIKey is GRFXIZUBQKGGJV-VEPOLCDLSA-N. The full InChI is InChI=1S/C38H67NO10/c1-14-15-27-38(10,48-27)33-23(5)30-20(2)17-37(9,49-30)32(47-35-29(40)26(39(11)12)16-21(3)44-35)24(6)31(25(7)34(41)46-33)45-28-19-36(8,42-13)18-22(4)43-28/h20-33,35,40H,14-19H2,1-13H3/t20-,21?,22?,23+,24+,25-,26?,27+,28?,29?,30-,31+,32-,33-,35?,36?,37+,38-/m1/s1.

What are the key properties of (1R,2S,3R,6R,7S,8S,9R,10S,12R)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-(4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,6,8,10,12-pentamethyl-3-[(2R,3S)-2-methyl-3-propyloxiran-2-yl]-4,13-dioxabicyclo[8.2.1]tridecan-5-one?

(1R,2S,3R,6R,7S,8S,9R,10S,12R)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-(4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,6,8,10,12-pentamethyl-3-[(2R,3S)-2-methyl-3-propyloxiran-2-yl]-4,13-dioxabicyclo[8.2.1]tridecan-5-one has a molecular weight of 697.95 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,6R,7S,8S,9R,10S,12R)-9-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-(4-methoxy-4,6-dimethyloxan-2-yl)oxy-2,6,8,10,12-pentamethyl-3-[(2R,3S)-2-methyl-3-propyloxiran-2-yl]-4,13-dioxabicyclo[8.2.1]tridecan-5-one is sourced from PubChem (CID 158341696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).