[(2R,3S,4R,5S,6S)-2-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2S,3S,4S,5R,6S)-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-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate

C42H69O24+ — CID 163038964

About [(2R,3S,4R,5S,6S)-2-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2S,3S,4S,5R,6S)-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-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate

[(2R,3S,4R,5S,6S)-2-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2S,3S,4S,5R,6S)-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-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate (PubChem CID 163038964) has the molecular formula C42H69O24+ and a molecular weight of 957.99 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6S)-2-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2S,3S,4S,5R,6S)-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-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S,6S)-2-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2S,3S,4S,5R,6S)-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-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate
• PubChem CID: 163038964
• Molecular Formula: C42H69O24+
• Molecular Weight: 957.99 g/mol
• Exact Mass: 957.42
• IUPAC Name: [(2R,3S,4R,5S,6S)-2-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2S,3S,4S,5R,6S)-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-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate
• SMILES: O=C(C=CC1CCC(O)CC1)O[C@H]1[C@H](O)[C@@H](O[C@@H]2[C@@H](OC3CC4C(O[C@H]5O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]5O)CC(O)CC4[OH+]C3C3CC(O)C(O)C(O)C3)O[C@@H](CO)[C@H](O)[C@H]2O)O[C@@H](CO)[C@@H]1O
• InChI: InChI=1S/C42H68O24/c43-12-25-30(52)33(55)35(57)40(62-25)60-23-10-18(47)9-22-19(23)11-24(37(59-22)16-7-20(48)29(51)21(49)8-16)61-42-39(34(56)31(53)26(13-44)64-42)66-41-36(58)38(32(54)27(14-45)63-41)65-28(50)6-3-15-1-4-17(46)5-2-15/h3,6,15-27,29-49,51-58H,1-2,4-5,7-14H2/p+1/t15?,16?,17?,18?,19?,20?,21?,22?,23?,24?,25-,26-,27-,29?,30-,31-,32-,33-,34+,35-,36-,37?,38+,39-,40-,41+,42-/m0/s1
• InChIKey: YMTQFENFSXCSPD-QTTLHCEZSA-O
• XLogP: -7.23
• TPSA: 397.93 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.99
LogP ≤ 5	-7.23
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	23

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 [(2R,3S,4R,5S,6S)-2-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2S,3S,4S,5R,6S)-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-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate?

The IUPAC name of [(2R,3S,4R,5S,6S)-2-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2S,3S,4S,5R,6S)-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-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate (CID 163038964) is [(2R,3S,4R,5S,6S)-2-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2S,3S,4S,5R,6S)-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-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate.

What is the SMILES notation for [(2R,3S,4R,5S,6S)-2-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2S,3S,4S,5R,6S)-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-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate?

The canonical SMILES for [(2R,3S,4R,5S,6S)-2-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2S,3S,4S,5R,6S)-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-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate is O=C(C=CC1CCC(O)CC1)O[C@H]1[C@H](O)[C@@H](O[C@@H]2[C@@H](OC3CC4C(O[C@H]5O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]5O)CC(O)CC4[OH+]C3C3CC(O)C(O)C(O)C3)O[C@@H](CO)[C@H](O)[C@H]2O)O[C@@H](CO)[C@@H]1O.

What is the InChIKey of [(2R,3S,4R,5S,6S)-2-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2S,3S,4S,5R,6S)-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-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate?

The InChIKey is YMTQFENFSXCSPD-QTTLHCEZSA-O. The full InChI is InChI=1S/C42H68O24/c43-12-25-30(52)33(55)35(57)40(62-25)60-23-10-18(47)9-22-19(23)11-24(37(59-22)16-7-20(48)29(51)21(49)8-16)61-42-39(34(56)31(53)26(13-44)64-42)66-41-36(58)38(32(54)27(14-45)63-41)65-28(50)6-3-15-1-4-17(46)5-2-15/h3,6,15-27,29-49,51-58H,1-2,4-5,7-14H2/p+1/t15?,16?,17?,18?,19?,20?,21?,22?,23?,24?,25-,26-,27-,29?,30-,31-,32-,33-,34+,35-,36-,37?,38+,39-,40-,41+,42-/m0/s1.

What are the key properties of [(2R,3S,4R,5S,6S)-2-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2S,3S,4S,5R,6S)-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-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate?

[(2R,3S,4R,5S,6S)-2-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2S,3S,4S,5R,6S)-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-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate has a molecular weight of 957.99 g/mol, XLogP of -7.23, 13 rotatable bonds, 15 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S,6S)-2-[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-5-[(2S,3S,4S,5R,6S)-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-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] 3-(4-hydroxycyclohexyl)prop-2-enoate is sourced from PubChem (CID 163038964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).