[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] 3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoate

C49H81O27+ — CID 162810265

About [(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] 3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoate

[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] 3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoate (PubChem CID 162810265) has the molecular formula C49H81O27+ and a molecular weight of 1102.16 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] 3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] 3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoate
• PubChem CID: 162810265
• Molecular Formula: C49H81O27+
• Molecular Weight: 1102.16 g/mol
• Exact Mass: 1101.50
• IUPAC Name: [(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] 3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoate
• SMILES: COC1CC(C2[OH+]C3CC(O)CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3CC2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](OC(=O)C=CC4CCC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC4)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)CCC1O
• InChI: InChI=1S/C49H80O27/c1-18-44(76-32(54)10-5-19-3-7-22(8-4-19)69-47-40(62)36(58)33(55)29(15-50)73-47)39(61)43(65)46(68-18)67-17-31-35(57)38(60)42(64)49(75-31)72-28-14-23-25(70-45(28)20-6-9-24(53)27(11-20)66-2)12-21(52)13-26(23)71-48-41(63)37(59)34(56)30(16-51)74-48/h5,10,18-31,33-53,55-65H,3-4,6-9,11-17H2,1-2H3/p+1/t18-,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29+,30+,31+,33+,34+,35+,36-,37-,38-,39-,40+,41+,42+,43+,44-,45?,46+,47+,48+,49+/m0/s1
• InChIKey: XRTGGIBLFDHVJR-WLELPQNASA-O
• XLogP: -6.69
• TPSA: 425.62 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1102.16
LogP ≤ 5	-6.69
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] 3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoate?

The IUPAC name of [(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] 3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoate (CID 162810265) is [(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] 3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoate.

What is the SMILES notation for [(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] 3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoate?

The canonical SMILES for [(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] 3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoate is COC1CC(C2[OH+]C3CC(O)CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3CC2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](OC(=O)C=CC4CCC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC4)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)CCC1O.

What is the InChIKey of [(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] 3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoate?

The InChIKey is XRTGGIBLFDHVJR-WLELPQNASA-O. The full InChI is InChI=1S/C49H80O27/c1-18-44(76-32(54)10-5-19-3-7-22(8-4-19)69-47-40(62)36(58)33(55)29(15-50)73-47)39(61)43(65)46(68-18)67-17-31-35(57)38(60)42(64)49(75-31)72-28-14-23-25(70-45(28)20-6-9-24(53)27(11-20)66-2)12-21(52)13-26(23)71-48-41(63)37(59)34(56)30(16-51)74-48/h5,10,18-31,33-53,55-65H,3-4,6-9,11-17H2,1-2H3/p+1/t18-,19?,20?,21?,22?,23?,24?,25?,26?,27?,28?,29+,30+,31+,33+,34+,35+,36-,37-,38-,39-,40+,41+,42+,43+,44-,45?,46+,47+,48+,49+/m0/s1.

What are the key properties of [(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] 3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoate?

[(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] 3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoate has a molecular weight of 1102.16 g/mol, XLogP of -6.69, 16 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5R,6R)-4,5-dihydroxy-2-methyl-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[7-hydroxy-2-(4-hydroxy-3-methoxycyclohexyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-1-ium-3-yl]oxy]oxan-2-yl]methoxy]oxan-3-yl] 3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]prop-2-enoate is sourced from PubChem (CID 162810265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).