(1S,2S,3R,8S,9R,10R,12R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2S,4S,5R,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

C37H67NO12 — CID 177424830

About (1S,2S,3R,8S,9R,10R,12R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2S,4S,5R,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

(1S,2S,3R,8S,9R,10R,12R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2S,4S,5R,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 177424830) has the molecular formula C37H67NO12 and a molecular weight of 717.94 g/mol. Its IUPAC name is (1S,2S,3R,8S,9R,10R,12R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2S,4S,5R,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: (1S,2S,3R,8S,9R,10R,12R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2S,4S,5R,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: 177424830
• Molecular Formula: C37H67NO12
• Molecular Weight: 717.94 g/mol
• Exact Mass: 717.47
• IUPAC Name: (1S,2S,3R,8S,9R,10R,12R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2S,4S,5R,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](O)[C@@](C)(O)[C@@H]1OC(=O)C(C)C(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)C[C@@H](C)[C@H](O2)[C@@H]1C
• InChI: InChI=1S/C37H67NO12/c1-14-25(39)37(10,43)32-20(4)28-18(2)16-36(9,50-28)31(49-34-27(40)24(38(11)12)15-19(3)45-34)21(5)29(22(6)33(42)48-32)47-26-17-35(8,44-13)30(41)23(7)46-26/h18-32,34,39-41,43H,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: AKBSITQNMUKEMZ-NYEKNNOESA-N
• XLogP: 2.62
• TPSA: 165.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.94
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,8S,9R,10R,12R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2S,4S,5R,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 (1S,2S,3R,8S,9R,10R,12R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2S,4S,5R,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 177424830) is (1S,2S,3R,8S,9R,10R,12R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2S,4S,5R,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 (1S,2S,3R,8S,9R,10R,12R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2S,4S,5R,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 (1S,2S,3R,8S,9R,10R,12R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2S,4S,5R,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](O)[C@@](C)(O)[C@@H]1OC(=O)C(C)C(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)C[C@@H](C)[C@H](O2)[C@@H]1C.

What is the InChIKey of (1S,2S,3R,8S,9R,10R,12R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2S,4S,5R,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 AKBSITQNMUKEMZ-NYEKNNOESA-N. The full InChI is InChI=1S/C37H67NO12/c1-14-25(39)37(10,43)32-20(4)28-18(2)16-36(9,50-28)31(49-34-27(40)24(38(11)12)15-19(3)45-34)21(5)29(22(6)33(42)48-32)47-26-17-35(8,44-13)30(41)23(7)46-26/h18-32,34,39-41,43H,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 (1S,2S,3R,8S,9R,10R,12R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2S,4S,5R,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?

(1S,2S,3R,8S,9R,10R,12R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2S,4S,5R,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 717.94 g/mol, XLogP of 2.62, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,3R,8S,9R,10R,12R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-9-[(2R,3S,4R,6S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-7-[(2S,4S,5R,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 177424830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).