[(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxy]oxan-2-yl]oxy-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-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]methyl 3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate

C53H85O26+ — CID 162857726

About [(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxy]oxan-2-yl]oxy-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-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]methyl 3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate

[(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxy]oxan-2-yl]oxy-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-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]methyl 3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate (PubChem CID 162857726) has the molecular formula C53H85O26+ and a molecular weight of 1138.24 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxy]oxan-2-yl]oxy-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-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]methyl 3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxy]oxan-2-yl]oxy-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-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]methyl 3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate
• PubChem CID: 162857726
• Molecular Formula: C53H85O26+
• Molecular Weight: 1138.24 g/mol
• Exact Mass: 1137.53
• IUPAC Name: [(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxy]oxan-2-yl]oxy-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-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]methyl 3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate
• SMILES: COC1CC(C=CC(=O)OC[C@H]2O[C@@H](OC3CC4C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC(O)CC4[OH+]C3C3CCC(O)CC3)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3OC(=O)C=CC3CC(OC)C(O)C(OC)C3)[C@@H](O)[C@@H]2O)CCC1O
• InChI: InChI=1S/C53H84O26/c1-68-33-14-23(4-11-29(33)57)5-12-39(59)71-22-38-44(64)46(66)50(79-52-49(41(61)30(58)21-72-52)78-40(60)13-6-24-15-34(69-2)42(62)35(16-24)70-3)53(77-38)75-36-19-28-31(73-48(36)25-7-9-26(55)10-8-25)17-27(56)18-32(28)74-51-47(67)45(65)43(63)37(20-54)76-51/h5-6,12-13,23-38,41-58,61-67H,4,7-11,14-22H2,1-3H3/p+1/t23?,24?,25?,26?,27?,28?,29?,30-,31?,32?,33?,34?,35?,36?,37-,38-,41+,42?,43-,44-,45+,46+,47-,48?,49-,50-,51-,52+,53-/m1/s1
• InChIKey: CKFJUGOZDBRTLH-WVJSBULESA-O
• XLogP: -4.00
• TPSA: 391.23 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1138.24
LogP ≤ 5	-4.00
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	25

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,4S,5R,6R)-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxy]oxan-2-yl]oxy-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-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]methyl 3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate?

The IUPAC name of [(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxy]oxan-2-yl]oxy-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-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]methyl 3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate (CID 162857726) is [(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxy]oxan-2-yl]oxy-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-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]methyl 3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate.

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

The canonical SMILES for [(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxy]oxan-2-yl]oxy-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-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]methyl 3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate is COC1CC(C=CC(=O)OC[C@H]2O[C@@H](OC3CC4C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC(O)CC4[OH+]C3C3CCC(O)CC3)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3OC(=O)C=CC3CC(OC)C(O)C(OC)C3)[C@@H](O)[C@@H]2O)CCC1O.

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

The InChIKey is CKFJUGOZDBRTLH-WVJSBULESA-O. The full InChI is InChI=1S/C53H84O26/c1-68-33-14-23(4-11-29(33)57)5-12-39(59)71-22-38-44(64)46(66)50(79-52-49(41(61)30(58)21-72-52)78-40(60)13-6-24-15-34(69-2)42(62)35(16-24)70-3)53(77-38)75-36-19-28-31(73-48(36)25-7-9-26(55)10-8-25)17-27(56)18-32(28)74-51-47(67)45(65)43(63)37(20-54)76-51/h5-6,12-13,23-38,41-58,61-67H,4,7-11,14-22H2,1-3H3/p+1/t23?,24?,25?,26?,27?,28?,29?,30-,31?,32?,33?,34?,35?,36?,37-,38-,41+,42?,43-,44-,45+,46+,47-,48?,49-,50-,51-,52+,53-/m1/s1.

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

[(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxy]oxan-2-yl]oxy-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-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]methyl 3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate has a molecular weight of 1138.24 g/mol, XLogP of -4.00, 18 rotatable bonds, 12 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-5-[(2S,3R,4S,5R)-4,5-dihydroxy-3-[3-(4-hydroxy-3,5-dimethoxycyclohexyl)prop-2-enoyloxy]oxan-2-yl]oxy-3,4-dihydroxy-6-[[7-hydroxy-2-(4-hydroxycyclohexyl)-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]methyl 3-(4-hydroxy-3-methoxycyclohexyl)prop-2-enoate is sourced from PubChem (CID 162857726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).