[(2S,3R,4R,6R)-2-[[(2R,3R,4S,11R,12S)-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-dimethyl-prop-2-ynylazanium bromide

C40H68BrNO12 — CID 73351465

About [(2S,3R,4R,6R)-2-[[(2R,3R,4S,11R,12S)-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-dimethyl-prop-2-ynylazanium bromide

[(2S,3R,4R,6R)-2-[[(2R,3R,4S,11R,12S)-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-dimethyl-prop-2-ynylazanium bromide (PubChem CID 73351465) has the molecular formula C40H68BrNO12 and a molecular weight of 834.88 g/mol. Its IUPAC name is [(2S,3R,4R,6R)-2-[[(2R,3R,4S,11R,12S)-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-dimethyl-prop-2-ynylazanium bromide.

Molecular Properties

• Compound Name: [(2S,3R,4R,6R)-2-[[(2R,3R,4S,11R,12S)-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-dimethyl-prop-2-ynylazanium bromide
• PubChem CID: 73351465
• Molecular Formula: C40H68BrNO12
• Molecular Weight: 834.88 g/mol
• Exact Mass: 833.39
• IUPAC Name: [(2S,3R,4R,6R)-2-[[(2R,3R,4S,11R,12S)-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-dimethyl-prop-2-ynylazanium bromide
• SMILES: C#CC[N+](C)(C)[C@@H]1C[C@@H](C)O[C@@H](O[C@@H]2C(C)C(O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@@H](C)O3)C(C)C(=O)OC(CC)[C@@](C)(O)[C@H](O)[C@@H](C)C3=C(C)C[C@]2(C)O3)[C@@H]1O.[Br-]
• InChI: InChI=1S/C40H68NO12.BrH/c1-15-17-41(12,13)27-18-22(4)48-37(30(27)42)52-35-24(6)32(51-29-20-38(9,47-14)34(44)26(8)49-29)25(7)36(45)50-28(16-2)40(11,46)33(43)23(5)31-21(3)19-39(35,10)53-31;/h1,22-30,32-35,37,42-44,46H,16-20H2,2-14H3;1H/q+1;/p-1/t22-,23+,24?,25?,26-,27-,28?,29+,30-,32?,33-,34+,35-,37+,38-,39+,40-;/m1./s1
• InChIKey: ZOHDUFPCDMXVQO-PZYONFNHSA-M
• XLogP: 0.04
• TPSA: 162.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.88
LogP ≤ 5	0.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,6R)-2-[[(2R,3R,4S,11R,12S)-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-dimethyl-prop-2-ynylazanium bromide?

The IUPAC name of [(2S,3R,4R,6R)-2-[[(2R,3R,4S,11R,12S)-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-dimethyl-prop-2-ynylazanium bromide (CID 73351465) is [(2S,3R,4R,6R)-2-[[(2R,3R,4S,11R,12S)-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-dimethyl-prop-2-ynylazanium bromide.

What is the SMILES notation for [(2S,3R,4R,6R)-2-[[(2R,3R,4S,11R,12S)-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-dimethyl-prop-2-ynylazanium bromide?

The canonical SMILES for [(2S,3R,4R,6R)-2-[[(2R,3R,4S,11R,12S)-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-dimethyl-prop-2-ynylazanium bromide is C#CC[N+](C)(C)[C@@H]1C[C@@H](C)O[C@@H](O[C@@H]2C(C)C(O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@@H](C)O3)C(C)C(=O)OC(CC)[C@@](C)(O)[C@H](O)[C@@H](C)C3=C(C)C[C@]2(C)O3)[C@@H]1O.[Br-].

What is the InChIKey of [(2S,3R,4R,6R)-2-[[(2R,3R,4S,11R,12S)-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-dimethyl-prop-2-ynylazanium bromide?

The InChIKey is ZOHDUFPCDMXVQO-PZYONFNHSA-M. The full InChI is InChI=1S/C40H68NO12.BrH/c1-15-17-41(12,13)27-18-22(4)48-37(30(27)42)52-35-24(6)32(51-29-20-38(9,47-14)34(44)26(8)49-29)25(7)36(45)50-28(16-2)40(11,46)33(43)23(5)31-21(3)19-39(35,10)53-31;/h1,22-30,32-35,37,42-44,46H,16-20H2,2-14H3;1H/q+1;/p-1/t22-,23+,24?,25?,26-,27-,28?,29+,30-,32?,33-,34+,35-,37+,38-,39+,40-;/m1./s1.

What are the key properties of [(2S,3R,4R,6R)-2-[[(2R,3R,4S,11R,12S)-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-dimethyl-prop-2-ynylazanium bromide?

[(2S,3R,4R,6R)-2-[[(2R,3R,4S,11R,12S)-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-dimethyl-prop-2-ynylazanium bromide has a molecular weight of 834.88 g/mol, XLogP of 0.04, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,6R)-2-[[(2R,3R,4S,11R,12S)-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6R)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-7-oxo-6,15-dioxabicyclo[10.2.1]pentadec-1(14)-en-11-yl]oxy]-3-hydroxy-6-methyloxan-4-yl]-dimethyl-prop-2-ynylazanium bromide is sourced from PubChem (CID 73351465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).