[(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-3-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate

C52H82O25 — CID 162802567

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-3-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxycyclohexyl)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-3-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate (PubChem CID 162802567) has the molecular formula C52H82O25 and a molecular weight of 1107.20 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-3-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxycyclohexyl)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-3-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate
• PubChem CID: 162802567
• Molecular Formula: C52H82O25
• Molecular Weight: 1107.20 g/mol
• Exact Mass: 1106.51
• 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-3-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate
• SMILES: COC1CC(C=CC(=O)O[C@H]2[C@H](O[C@H]3[C@H](OC4CC5C(CC(O)CC5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)OC4C4CCC(O)CC4)O[C@H](COC(=O)C=CC4CCC(O)CC4)[C@@H](O)[C@@H]3O)OC[C@@H](O)[C@@H]2O)CC(OC)C1O
• InChI: InChI=1S/C52H82O25/c1-67-33-15-24(16-34(68-2)41(33)61)6-14-39(59)76-48-40(60)30(57)21-70-51(48)77-49-45(65)43(63)37(22-69-38(58)13-5-23-3-9-26(54)10-4-23)75-52(49)73-35-19-29-31(71-47(35)25-7-11-27(55)12-8-25)17-28(56)18-32(29)72-50-46(66)44(64)42(62)36(20-53)74-50/h5-6,13-14,23-37,40-57,60-66H,3-4,7-12,15-22H2,1-2H3/t23?,24?,25?,26?,27?,28?,29?,30-,31?,32?,33?,34?,35?,36-,37-,40+,41?,42-,43-,44+,45+,46-,47?,48-,49-,50-,51+,52-/m1/s1
• InChIKey: WDPAOYVEOSUZOP-QEBJXABXSA-N
• XLogP: -3.13
• TPSA: 378.43 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.20
LogP ≤ 5	-3.13
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'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-3-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxycyclohexyl)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-3-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate (CID 162802567) 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-3-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxycyclohexyl)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-3-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxycyclohexyl)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-3-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate is COC1CC(C=CC(=O)O[C@H]2[C@H](O[C@H]3[C@H](OC4CC5C(CC(O)CC5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)OC4C4CCC(O)CC4)O[C@H](COC(=O)C=CC4CCC(O)CC4)[C@@H](O)[C@@H]3O)OC[C@@H](O)[C@@H]2O)CC(OC)C1O.

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-3-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate?

The InChIKey is WDPAOYVEOSUZOP-QEBJXABXSA-N. The full InChI is InChI=1S/C52H82O25/c1-67-33-15-24(16-34(68-2)41(33)61)6-14-39(59)76-48-40(60)30(57)21-70-51(48)77-49-45(65)43(63)37(22-69-38(58)13-5-23-3-9-26(54)10-4-23)75-52(49)73-35-19-29-31(71-47(35)25-7-11-27(55)12-8-25)17-28(56)18-32(29)72-50-46(66)44(64)42(62)36(20-53)74-50/h5-6,13-14,23-37,40-57,60-66H,3-4,7-12,15-22H2,1-2H3/t23?,24?,25?,26?,27?,28?,29?,30-,31?,32?,33?,34?,35?,36-,37-,40+,41?,42-,43-,44+,45+,46-,47?,48-,49-,50-,51+,52-/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-3-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxycyclohexyl)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-3-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate has a molecular weight of 1107.20 g/mol, XLogP of -3.13, 17 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-3-yl]oxy]oxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate is sourced from PubChem (CID 162802567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).