3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid

C54H86O24 — CID 162842237

IUPAC3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid
SMILESCC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(=O)OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CCC45C)C3(C)CO)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C54H86O24/c1-22-30(57)33(60)39(66)45(72-22)77-42-37(64)36(63)41(43(68)69)76-47(42)75-29-11-12-50(4)27(51(29,5)21-56)10-13-53(7)28(50)9-8-23-24-18-49(2,3)14-16-54(24,17-15-52(23,53)6)48(70)78-46-40(67)35(62)32(59)26(74-46)20-71-44-38(65)34(61)31(58)25(19-55)73-44/h8,22,24-42,44-47,55-67H,9-21H2,1-7H3,(H,68,69)
InChIKeyVQFFIEQMGMAOHO-UHFFFAOYSA-N
MW1119.26 g/mol
LogP-1.94
Rot. Bonds12

About 3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid

3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid (PubChem CID 162842237) has the molecular formula C54H86O24 and a molecular weight of 1119.26 g/mol. Its IUPAC name is 3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid
PubChem CID162842237
Molecular FormulaC54H86O24
Molecular Weight1119.26 g/mol
Exact Mass1118.55
IUPAC Name3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid
SMILESCC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(=O)OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CCC45C)C3(C)CO)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O
InChIInChI=1S/C54H86O24/c1-22-30(57)33(60)39(66)45(72-22)77-42-37(64)36(63)41(43(68)69)76-47(42)75-29-11-12-50(4)27(51(29,5)21-56)10-13-53(7)28(50)9-8-23-24-18-49(2,3)14-16-54(24,17-15-52(23,53)6)48(70)78-46-40(67)35(62)32(59)26(74-46)20-71-44-38(65)34(61)31(58)25(19-55)73-44/h8,22,24-42,44-47,55-67H,9-21H2,1-7H3,(H,68,69)
InChIKeyVQFFIEQMGMAOHO-UHFFFAOYSA-N
XLogP-1.94
TPSA391.20 Ų
H-Bond Donors14
H-Bond Acceptors23
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001119.26
LogP ≤ 5-1.94
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid with MolForge

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Related Compounds

(2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8aS,12aR,14aS,14bR)-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
CID 163158025
[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 10606508
[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] 10-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 14778410
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aS,6bR,9R,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 134763947
6-[[8a-[6-[[3,4-dihydroxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid
CID 162908422
[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 102360063
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (6aS,9S)-10-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-4-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 6325743
[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2R,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 162995980
[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] (6aR,8aR,9R,10S,12aR,14bS)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 127255936
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-5-[(2S,3R,4S,5R,6R)-6-[[(2R,3S,4S,5R,6S)-5-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 162818316
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[4,5-dihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 75163035
[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
CID 46177377

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid?
The IUPAC name of 3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid (CID 162842237) is 3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid.
What is the SMILES notation for 3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid?
The canonical SMILES for 3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid is CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(=O)OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CCC45C)C3(C)CO)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O.
What is the InChIKey of 3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid?
The InChIKey is VQFFIEQMGMAOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H86O24/c1-22-30(57)33(60)39(66)45(72-22)77-42-37(64)36(63)41(43(68)69)76-47(42)75-29-11-12-50(4)27(51(29,5)21-56)10-13-53(7)28(50)9-8-23-24-18-49(2,3)14-16-54(24,17-15-52(23,53)6)48(70)78-46-40(67)35(62)32(59)26(74-46)20-71-44-38(65)34(61)31(58)25(19-55)73-44/h8,22,24-42,44-47,55-67H,9-21H2,1-7H3,(H,68,69).
What are the key properties of 3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid?
3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid has a molecular weight of 1119.26 g/mol, XLogP of -1.94, 12 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid is sourced from PubChem (CID 162842237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).