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

C39H69NO13 — CID 16661122

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

[(2S,3R,4S,6R)-2-[[(2S,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-5-oxo-4,13-dioxabicyclo[8.2.1]tridecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate (PubChem CID 16661122) has the molecular formula C39H69NO13 and a molecular weight of 759.97 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-2-[[(2S,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-5-oxo-4,13-dioxabicyclo[8.2.1]tridecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-2-[[(2S,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-5-oxo-4,13-dioxabicyclo[8.2.1]tridecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
• PubChem CID: 16661122
• Molecular Formula: C39H69NO13
• Molecular Weight: 759.97 g/mol
• Exact Mass: 759.48
• IUPAC Name: [(2S,3R,4S,6R)-2-[[(2S,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-5-oxo-4,13-dioxabicyclo[8.2.1]tridecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
• SMILES: CC[C@@H](O)[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](N(C)C)[C@H]2OC(C)=O)[C@@]2(C)CC(C)C(O2)[C@@H]1C
• InChI: InChI=1S/C39H69NO13/c1-15-27(42)39(11,45)34-21(4)29-19(2)17-38(10,53-29)33(52-36-31(49-25(8)41)26(40(12)13)16-20(3)47-36)22(5)30(23(6)35(44)51-34)50-28-18-37(9,46-14)32(43)24(7)48-28/h19-24,26-34,36,42-43,45H,15-18H2,1-14H3/t19?,20-,21+,22+,23-,24+,26+,27-,28+,29?,30+,31-,32+,33-,34-,36+,37-,38-,39-/m1/s1
• InChIKey: QZKVUMRMGODQNB-VWRQFGBPSA-N
• XLogP: 3.19
• TPSA: 171.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.97
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of [(2S,3R,4S,6R)-2-[[(2S,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-5-oxo-4,13-dioxabicyclo[8.2.1]tridecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate (CID 16661122) is [(2S,3R,4S,6R)-2-[[(2S,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-5-oxo-4,13-dioxabicyclo[8.2.1]tridecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate.

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

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

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

The InChIKey is QZKVUMRMGODQNB-VWRQFGBPSA-N. The full InChI is InChI=1S/C39H69NO13/c1-15-27(42)39(11,45)34-21(4)29-19(2)17-38(10,53-29)33(52-36-31(49-25(8)41)26(40(12)13)16-20(3)47-36)22(5)30(23(6)35(44)51-34)50-28-18-37(9,46-14)32(43)24(7)48-28/h19-24,26-34,36,42-43,45H,15-18H2,1-14H3/t19?,20-,21+,22+,23-,24+,26+,27-,28+,29?,30+,31-,32+,33-,34-,36+,37-,38-,39-/m1/s1.

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

[(2S,3R,4S,6R)-2-[[(2S,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-5-oxo-4,13-dioxabicyclo[8.2.1]tridecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate has a molecular weight of 759.97 g/mol, XLogP of 3.19, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-2-[[(2S,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-5-oxo-4,13-dioxabicyclo[8.2.1]tridecan-9-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 16661122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).