N-[(2S)-2-[[(2R,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-5-oxo-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-9-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]acetamide

C37H63NO13 — CID 91272445

About N-[(2S)-2-[[(2R,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-5-oxo-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-9-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]acetamide

N-[(2S)-2-[[(2R,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-5-oxo-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-9-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]acetamide (PubChem CID 91272445) has the molecular formula C37H63NO13 and a molecular weight of 729.90 g/mol. Its IUPAC name is N-[(2S)-2-[[(2R,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-5-oxo-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-9-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2S)-2-[[(2R,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-5-oxo-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-9-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]acetamide
• PubChem CID: 91272445
• Molecular Formula: C37H63NO13
• Molecular Weight: 729.90 g/mol
• Exact Mass: 729.43
• IUPAC Name: N-[(2S)-2-[[(2R,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-5-oxo-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-9-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]acetamide
• SMILES: CC[C@@H](O)[C@@](C)(O)[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2CC(C)(OC)[C@@H](O)C(C)O2)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(NC(C)=O)C2O)[C@@]2(C)CC(C)=C(O2)[C@@H]1C
• InChI: InChI=1S/C37H63NO13/c1-13-25(40)37(11,44)32-19(4)28-17(2)15-36(10,51-28)31(50-34-27(41)24(38-23(8)39)14-18(3)46-34)20(5)29(21(6)33(43)49-32)48-26-16-35(9,45-12)30(42)22(7)47-26/h18-22,24-27,29-32,34,40-42,44H,13-16H2,1-12H3,(H,38,39)/t18?,19-,20-,21+,22?,24?,25+,26-,27?,29-,30-,31+,32+,34-,35?,36+,37+/m0/s1
• InChIKey: GLQGHQBXKGOVNB-ZCEBCHNASA-N
• XLogP: 2.47
• TPSA: 191.70 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.90
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-[[(2R,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-5-oxo-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-9-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]acetamide?

The IUPAC name of N-[(2S)-2-[[(2R,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-5-oxo-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-9-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]acetamide (CID 91272445) is N-[(2S)-2-[[(2R,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-5-oxo-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-9-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]acetamide.

What is the SMILES notation for N-[(2S)-2-[[(2R,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-5-oxo-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-9-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]acetamide?

The canonical SMILES for N-[(2S)-2-[[(2R,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-5-oxo-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-9-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]acetamide is CC[C@@H](O)[C@@](C)(O)[C@@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2CC(C)(OC)[C@@H](O)C(C)O2)[C@H](C)[C@@H](O[C@@H]2OC(C)CC(NC(C)=O)C2O)[C@@]2(C)CC(C)=C(O2)[C@@H]1C.

What is the InChIKey of N-[(2S)-2-[[(2R,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-5-oxo-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-9-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]acetamide?

The InChIKey is GLQGHQBXKGOVNB-ZCEBCHNASA-N. The full InChI is InChI=1S/C37H63NO13/c1-13-25(40)37(11,44)32-19(4)28-17(2)15-36(10,51-28)31(50-34-27(41)24(38-23(8)39)14-18(3)46-34)20(5)29(21(6)33(43)49-32)48-26-16-35(9,45-12)30(42)22(7)47-26/h18-22,24-27,29-32,34,40-42,44H,13-16H2,1-12H3,(H,38,39)/t18?,19-,20-,21+,22?,24?,25+,26-,27?,29-,30-,31+,32+,34-,35?,36+,37+/m0/s1.

What are the key properties of N-[(2S)-2-[[(2R,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-5-oxo-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-9-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]acetamide?

N-[(2S)-2-[[(2R,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-5-oxo-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-9-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]acetamide has a molecular weight of 729.90 g/mol, XLogP of 2.47, 9 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-[[(2R,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-2,3-dihydroxypentan-2-yl]-7-[(2R,5S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,6,8,10,12-pentamethyl-5-oxo-4,13-dioxabicyclo[8.2.1]tridec-1(12)-en-9-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]acetamide is sourced from PubChem (CID 91272445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).