[(2S,3R,4S,6R)-2-[[(2R,3R,4S,5R,8R,9S,10S,11R,12R)-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-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]-methyl-bis(prop-2-enyl)azanium

C42H72NO12+ — CID 14485766

About [(2S,3R,4S,6R)-2-[[(2R,3R,4S,5R,8R,9S,10S,11R,12R)-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-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]-methyl-bis(prop-2-enyl)azanium

[(2S,3R,4S,6R)-2-[[(2R,3R,4S,5R,8R,9S,10S,11R,12R)-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-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]-methyl-bis(prop-2-enyl)azanium (PubChem CID 14485766) has the molecular formula C42H72NO12+ and a molecular weight of 783.03 g/mol. Its IUPAC name is [(2S,3R,4S,6R)-2-[[(2R,3R,4S,5R,8R,9S,10S,11R,12R)-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-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]-methyl-bis(prop-2-enyl)azanium.

Molecular Properties

• Compound Name: [(2S,3R,4S,6R)-2-[[(2R,3R,4S,5R,8R,9S,10S,11R,12R)-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-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]-methyl-bis(prop-2-enyl)azanium
• PubChem CID: 14485766
• Molecular Formula: C42H72NO12+
• Molecular Weight: 783.03 g/mol
• Exact Mass: 782.50
• IUPAC Name: [(2S,3R,4S,6R)-2-[[(2R,3R,4S,5R,8R,9S,10S,11R,12R)-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-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]-methyl-bis(prop-2-enyl)azanium
• SMILES: C=CC[N+](C)(CC=C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C3=C(C)C[C@@]2(C)O3)[C@@H]1O
• InChI: InChI=1S/C42H72NO12/c1-15-18-43(13,19-16-2)29-20-24(5)50-39(32(29)44)54-37-26(7)34(53-31-22-40(10,49-14)36(46)28(9)51-31)27(8)38(47)52-30(17-3)42(12,48)35(45)25(6)33-23(4)21-41(37,11)55-33/h15-16,24-32,34-37,39,44-46,48H,1-2,17-22H2,3-14H3/q+1/t24-,25+,26+,27-,28+,29+,30-,31+,32-,34+,35-,36+,37-,39+,40-,41-,42-/m1/s1
• InChIKey: MNZQXYGVGOJULD-HCAYXSQKSA-N
• XLogP: 4.15
• TPSA: 162.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.03
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,6R)-2-[[(2R,3R,4S,5R,8R,9S,10S,11R,12R)-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-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]-methyl-bis(prop-2-enyl)azanium?

The IUPAC name of [(2S,3R,4S,6R)-2-[[(2R,3R,4S,5R,8R,9S,10S,11R,12R)-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-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]-methyl-bis(prop-2-enyl)azanium (CID 14485766) is [(2S,3R,4S,6R)-2-[[(2R,3R,4S,5R,8R,9S,10S,11R,12R)-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-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]-methyl-bis(prop-2-enyl)azanium.

What is the SMILES notation for [(2S,3R,4S,6R)-2-[[(2R,3R,4S,5R,8R,9S,10S,11R,12R)-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-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]-methyl-bis(prop-2-enyl)azanium?

The canonical SMILES for [(2S,3R,4S,6R)-2-[[(2R,3R,4S,5R,8R,9S,10S,11R,12R)-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-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]-methyl-bis(prop-2-enyl)azanium is C=CC[N+](C)(CC=C)[C@H]1C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C3=C(C)C[C@@]2(C)O3)[C@@H]1O.

What is the InChIKey of [(2S,3R,4S,6R)-2-[[(2R,3R,4S,5R,8R,9S,10S,11R,12R)-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-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]-methyl-bis(prop-2-enyl)azanium?

The InChIKey is MNZQXYGVGOJULD-HCAYXSQKSA-N. The full InChI is InChI=1S/C42H72NO12/c1-15-18-43(13,19-16-2)29-20-24(5)50-39(32(29)44)54-37-26(7)34(53-31-22-40(10,49-14)36(46)28(9)51-31)27(8)38(47)52-30(17-3)42(12,48)35(45)25(6)33-23(4)21-41(37,11)55-33/h15-16,24-32,34-37,39,44-46,48H,1-2,17-22H2,3-14H3/q+1/t24-,25+,26+,27-,28+,29+,30-,31+,32-,34+,35-,36+,37-,39+,40-,41-,42-/m1/s1.

What are the key properties of [(2S,3R,4S,6R)-2-[[(2R,3R,4S,5R,8R,9S,10S,11R,12R)-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-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]-methyl-bis(prop-2-enyl)azanium?

[(2S,3R,4S,6R)-2-[[(2R,3R,4S,5R,8R,9S,10S,11R,12R)-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-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]-methyl-bis(prop-2-enyl)azanium has a molecular weight of 783.03 g/mol, XLogP of 4.15, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,6R)-2-[[(2R,3R,4S,5R,8R,9S,10S,11R,12R)-5-ethyl-3,4-dihydroxy-9-[(2R,4R,5S,6S)-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]-methyl-bis(prop-2-enyl)azanium is sourced from PubChem (CID 14485766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).