[(3R,4S,6R)-2-[[(2R,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-3-acetyloxy-2-hydroxypentan-2-yl]-7-[(4R,5S,6S)-5-acetyloxy-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]-4-(dimethylamino)-6-methyloxan-3-yl] acetate

C43H71NO15 — CID 10033467

About [(3R,4S,6R)-2-[[(2R,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-3-acetyloxy-2-hydroxypentan-2-yl]-7-[(4R,5S,6S)-5-acetyloxy-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]-4-(dimethylamino)-6-methyloxan-3-yl] acetate

[(3R,4S,6R)-2-[[(2R,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-3-acetyloxy-2-hydroxypentan-2-yl]-7-[(4R,5S,6S)-5-acetyloxy-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]-4-(dimethylamino)-6-methyloxan-3-yl] acetate (PubChem CID 10033467) has the molecular formula C43H71NO15 and a molecular weight of 842.03 g/mol. Its IUPAC name is [(3R,4S,6R)-2-[[(2R,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-3-acetyloxy-2-hydroxypentan-2-yl]-7-[(4R,5S,6S)-5-acetyloxy-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]-4-(dimethylamino)-6-methyloxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,4S,6R)-2-[[(2R,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-3-acetyloxy-2-hydroxypentan-2-yl]-7-[(4R,5S,6S)-5-acetyloxy-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]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
• PubChem CID: 10033467
• Molecular Formula: C43H71NO15
• Molecular Weight: 842.03 g/mol
• Exact Mass: 841.48
• IUPAC Name: [(3R,4S,6R)-2-[[(2R,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-3-acetyloxy-2-hydroxypentan-2-yl]-7-[(4R,5S,6S)-5-acetyloxy-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]-4-(dimethylamino)-6-methyloxan-3-yl] acetate
• SMILES: CC[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[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/C43H71NO15/c1-17-31(53-27(8)45)43(13,49)37-23(4)33-21(2)19-42(12,59-33)36(58-40-35(54-28(9)46)30(44(14)15)18-22(3)51-40)24(5)34(25(6)39(48)57-37)56-32-20-41(11,50-16)38(26(7)52-32)55-29(10)47/h22-26,30-32,34-38,40,49H,17-20H2,1-16H3/t22-,23+,24+,25-,26+,30+,31-,32?,34+,35-,36-,37-,38+,40?,41-,42-,43-/m1/s1
• InChIKey: LZAARZHVVBCZCP-WVZMEGTJSA-N
• XLogP: 4.60
• TPSA: 184.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.03
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,6R)-2-[[(2R,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-3-acetyloxy-2-hydroxypentan-2-yl]-7-[(4R,5S,6S)-5-acetyloxy-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]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?

The IUPAC name of [(3R,4S,6R)-2-[[(2R,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-3-acetyloxy-2-hydroxypentan-2-yl]-7-[(4R,5S,6S)-5-acetyloxy-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]-4-(dimethylamino)-6-methyloxan-3-yl] acetate (CID 10033467) is [(3R,4S,6R)-2-[[(2R,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-3-acetyloxy-2-hydroxypentan-2-yl]-7-[(4R,5S,6S)-5-acetyloxy-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]-4-(dimethylamino)-6-methyloxan-3-yl] acetate.

What is the SMILES notation for [(3R,4S,6R)-2-[[(2R,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-3-acetyloxy-2-hydroxypentan-2-yl]-7-[(4R,5S,6S)-5-acetyloxy-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]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?

The canonical SMILES for [(3R,4S,6R)-2-[[(2R,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-3-acetyloxy-2-hydroxypentan-2-yl]-7-[(4R,5S,6S)-5-acetyloxy-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]-4-(dimethylamino)-6-methyloxan-3-yl] acetate is CC[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]1OC(=O)[C@H](C)[C@@H](OC2C[C@@](C)(OC)[C@@H](OC(C)=O)[C@H](C)O2)[C@H](C)[C@@H](OC2O[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 [(3R,4S,6R)-2-[[(2R,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-3-acetyloxy-2-hydroxypentan-2-yl]-7-[(4R,5S,6S)-5-acetyloxy-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]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?

The InChIKey is LZAARZHVVBCZCP-WVZMEGTJSA-N. The full InChI is InChI=1S/C43H71NO15/c1-17-31(53-27(8)45)43(13,49)37-23(4)33-21(2)19-42(12,59-33)36(58-40-35(54-28(9)46)30(44(14)15)18-22(3)51-40)24(5)34(25(6)39(48)57-37)56-32-20-41(11,50-16)38(26(7)52-32)55-29(10)47/h22-26,30-32,34-38,40,49H,17-20H2,1-16H3/t22-,23+,24+,25-,26+,30+,31-,32?,34+,35-,36-,37-,38+,40?,41-,42-,43-/m1/s1.

What are the key properties of [(3R,4S,6R)-2-[[(2R,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-3-acetyloxy-2-hydroxypentan-2-yl]-7-[(4R,5S,6S)-5-acetyloxy-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]-4-(dimethylamino)-6-methyloxan-3-yl] acetate?

[(3R,4S,6R)-2-[[(2R,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-3-acetyloxy-2-hydroxypentan-2-yl]-7-[(4R,5S,6S)-5-acetyloxy-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]-4-(dimethylamino)-6-methyloxan-3-yl] acetate has a molecular weight of 842.03 g/mol, XLogP of 4.60, 12 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6R)-2-[[(2R,3R,6R,7S,8S,9R,10R)-3-[(2R,3R)-3-acetyloxy-2-hydroxypentan-2-yl]-7-[(4R,5S,6S)-5-acetyloxy-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]-4-(dimethylamino)-6-methyloxan-3-yl] acetate is sourced from PubChem (CID 10033467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).