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

C51H80O26 — CID 163056152

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

[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-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-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate (PubChem CID 163056152) has the molecular formula C51H80O26 and a molecular weight of 1109.17 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-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-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-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-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate
• PubChem CID: 163056152
• Molecular Formula: C51H80O26
• Molecular Weight: 1109.17 g/mol
• Exact Mass: 1108.49
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-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-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate
• SMILES: O=C(C=CC1CCC(O)CC1)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3CC4C(CC(O)CC4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC3C3CC(O)C(O)C(O)C3)O[C@H](COC(=O)C=CC3CCC(O)CC3)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C51H80O26/c52-18-33-39(61)42(64)45(67)49(74-33)72-31-16-26(55)15-30-27(31)17-32(47(71-30)23-13-28(56)38(60)29(57)14-23)73-51-48(44(66)41(63)35(76-51)20-70-37(59)12-6-22-3-9-25(54)10-4-22)77-50-46(68)43(65)40(62)34(75-50)19-69-36(58)11-5-21-1-7-24(53)8-2-21/h5-6,11-12,21-35,38-57,60-68H,1-4,7-10,13-20H2/t21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33-,34-,35-,38?,39-,40-,41-,42+,43+,44+,45-,46-,47?,48-,49-,50+,51-/m1/s1
• InChIKey: NIYJDVTUIWHUBC-RMRKLSQLSA-N
• XLogP: -5.08
• TPSA: 420.66 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.17
LogP ≤ 5	-5.08
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	26

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

The IUPAC name of [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-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-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate (CID 163056152) is [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-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-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate.

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

The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-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-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate is O=C(C=CC1CCC(O)CC1)OC[C@H]1O[C@@H](O[C@H]2[C@H](OC3CC4C(CC(O)CC4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)OC3C3CC(O)C(O)C(O)C3)O[C@H](COC(=O)C=CC3CCC(O)CC3)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.

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

The InChIKey is NIYJDVTUIWHUBC-RMRKLSQLSA-N. The full InChI is InChI=1S/C51H80O26/c52-18-33-39(61)42(64)45(67)49(74-33)72-31-16-26(55)15-30-27(31)17-32(47(71-30)23-13-28(56)38(60)29(57)14-23)73-51-48(44(66)41(63)35(76-51)20-70-37(59)12-6-22-3-9-25(54)10-4-22)77-50-46(68)43(65)40(62)34(75-50)19-69-36(58)11-5-21-1-7-24(53)8-2-21/h5-6,11-12,21-35,38-57,60-68H,1-4,7-10,13-20H2/t21?,22?,23?,24?,25?,26?,27?,28?,29?,30?,31?,32?,33-,34-,35-,38?,39-,40-,41-,42+,43+,44+,45-,46-,47?,48-,49-,50+,51-/m1/s1.

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

[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-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-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate has a molecular weight of 1109.17 g/mol, XLogP of -5.08, 16 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-[3-(4-hydroxycyclohexyl)prop-2-enoyloxymethyl]-2-[[7-hydroxy-2-(3,4,5-trihydroxycyclohexyl)-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-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxycyclohexyl)prop-2-enoate is sourced from PubChem (CID 163056152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).