[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5S)-5-[[3,5-bis(3-methylbut-2-enyl)-4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis(3-methylbut-2-enyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

C58H82O25 — CID 163003194

About [(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5S)-5-[[3,5-bis(3-methylbut-2-enyl)-4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis(3-methylbut-2-enyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5S)-5-[[3,5-bis(3-methylbut-2-enyl)-4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis(3-methylbut-2-enyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate (PubChem CID 163003194) has the molecular formula C58H82O25 and a molecular weight of 1179.27 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5S)-5-[[3,5-bis(3-methylbut-2-enyl)-4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis(3-methylbut-2-enyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5S)-5-[[3,5-bis(3-methylbut-2-enyl)-4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis(3-methylbut-2-enyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
• PubChem CID: 163003194
• Molecular Formula: C58H82O25
• Molecular Weight: 1179.27 g/mol
• Exact Mass: 1178.51
• IUPAC Name: [(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5S)-5-[[3,5-bis(3-methylbut-2-enyl)-4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis(3-methylbut-2-enyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
• SMILES: CC(C)=CCc1cc(C(=O)OC[C@@H]2O[C@](CO)(O[C@@H]3O[C@H](COC(=O)c4cc(CC=C(C)C)c(O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(CC=C(C)C)c4)[C@@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)cc(CC=C(C)C)c1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C58H82O25/c1-26(2)9-13-30-17-34(18-31(14-10-27(3)4)50(30)80-55-47(69)44(66)40(62)36(21-59)77-55)53(73)75-23-38-42(64)46(68)49(71)57(79-38)83-58(25-61)52(72)43(65)39(82-58)24-76-54(74)35-19-32(15-11-28(5)6)51(33(20-35)16-12-29(7)8)81-56-48(70)45(67)41(63)37(22-60)78-56/h9-12,17-20,36-49,52,55-57,59-72H,13-16,21-25H2,1-8H3/t36-,37-,38-,39+,40-,41+,42-,43+,44+,45-,46-,47-,48+,49-,52+,55-,56+,57+,58-/m1/s1
• InChIKey: ZHMNIQICAIVKFB-MJOGOALOSA-N
• XLogP: -1.27
• TPSA: 400.43 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 25
• Rotatable Bonds: 23
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1179.27
LogP ≤ 5	-1.27
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5S)-5-[[3,5-bis(3-methylbut-2-enyl)-4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis(3-methylbut-2-enyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?

The IUPAC name of [(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5S)-5-[[3,5-bis(3-methylbut-2-enyl)-4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis(3-methylbut-2-enyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate (CID 163003194) is [(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5S)-5-[[3,5-bis(3-methylbut-2-enyl)-4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis(3-methylbut-2-enyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5S)-5-[[3,5-bis(3-methylbut-2-enyl)-4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis(3-methylbut-2-enyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5S)-5-[[3,5-bis(3-methylbut-2-enyl)-4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis(3-methylbut-2-enyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate is CC(C)=CCc1cc(C(=O)OC[C@@H]2O[C@](CO)(O[C@@H]3O[C@H](COC(=O)c4cc(CC=C(C)C)c(O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(CC=C(C)C)c4)[C@@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)cc(CC=C(C)C)c1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5S)-5-[[3,5-bis(3-methylbut-2-enyl)-4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis(3-methylbut-2-enyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?

The InChIKey is ZHMNIQICAIVKFB-MJOGOALOSA-N. The full InChI is InChI=1S/C58H82O25/c1-26(2)9-13-30-17-34(18-31(14-10-27(3)4)50(30)80-55-47(69)44(66)40(62)36(21-59)77-55)53(73)75-23-38-42(64)46(68)49(71)57(79-38)83-58(25-61)52(72)43(65)39(82-58)24-76-54(74)35-19-32(15-11-28(5)6)51(33(20-35)16-12-29(7)8)81-56-48(70)45(67)41(63)37(22-60)78-56/h9-12,17-20,36-49,52,55-57,59-72H,13-16,21-25H2,1-8H3/t36-,37-,38-,39+,40-,41+,42-,43+,44+,45-,46-,47-,48+,49-,52+,55-,56+,57+,58-/m1/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5S)-5-[[3,5-bis(3-methylbut-2-enyl)-4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis(3-methylbut-2-enyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate?

[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5S)-5-[[3,5-bis(3-methylbut-2-enyl)-4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis(3-methylbut-2-enyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate has a molecular weight of 1179.27 g/mol, XLogP of -1.27, 23 rotatable bonds, 14 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5S)-5-[[3,5-bis(3-methylbut-2-enyl)-4-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxymethyl]-3,4-dihydroxy-2-(hydroxymethyl)oxolan-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,5-bis(3-methylbut-2-enyl)-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate is sourced from PubChem (CID 163003194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).