(3R,4S,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-7,8,9-trihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-methylbutanoyloxymethyl)-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

C57H90O23 — CID 58918940

About (3R,4S,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-7,8,9-trihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-methylbutanoyloxymethyl)-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

(3R,4S,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-7,8,9-trihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-methylbutanoyloxymethyl)-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 58918940) has the molecular formula C57H90O23 and a molecular weight of 1143.32 g/mol. Its IUPAC name is (3R,4S,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-7,8,9-trihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-methylbutanoyloxymethyl)-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-7,8,9-trihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-methylbutanoyloxymethyl)-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 58918940
• Molecular Formula: C57H90O23
• Molecular Weight: 1143.32 g/mol
• Exact Mass: 1142.59
• IUPAC Name: (3R,4S,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-7,8,9-trihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-methylbutanoyloxymethyl)-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES: C/C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@]2(COC(=O)C(C)CC)C(CC1(C)C)C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5OC(C(=O)O)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)C(O)[C@@H]6O)C5O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)[C@@H](O)[C@H]2O
• InChI: InChI=1S/C57H90O23/c1-12-24(3)47(71)73-23-57-27(20-52(5,6)45(44(57)68)80-48(72)25(4)13-2)26-14-15-31-54(9)18-17-32(53(7,8)30(54)16-19-55(31,10)56(26,11)42(66)43(57)67)76-51-41(79-50-37(64)35(62)33(60)28(21-58)74-50)39(38(65)40(78-51)46(69)70)77-49-36(63)34(61)29(22-59)75-49/h13-14,24,27-45,49-51,58-68H,12,15-23H2,1-11H3,(H,69,70)/b25-13-/t24?,27?,28?,29-,30?,31?,32+,33+,34?,35+,36+,37?,38-,39+,40?,41?,42+,43-,44+,45+,49+,50+,51-,54+,55-,56+,57+/m1/s1
• InChIKey: CLCHEVROCXMVQX-AYAWUOCVSA-N
• XLogP: 0.34
• TPSA: 367.81 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 15
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1143.32
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-7,8,9-trihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-methylbutanoyloxymethyl)-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of (3R,4S,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-7,8,9-trihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-methylbutanoyloxymethyl)-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (CID 58918940) is (3R,4S,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-7,8,9-trihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-methylbutanoyloxymethyl)-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for (3R,4S,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-7,8,9-trihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-methylbutanoyloxymethyl)-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The canonical SMILES for (3R,4S,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-7,8,9-trihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-methylbutanoyloxymethyl)-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is C/C=C(/C)C(=O)O[C@H]1[C@H](O)[C@@]2(COC(=O)C(C)CC)C(CC1(C)C)C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5OC(C(=O)O)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)C(O)[C@@H]6O)C5O[C@@H]5OC(CO)[C@H](O)[C@H](O)C5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)[C@@H](O)[C@H]2O.

What is the InChIKey of (3R,4S,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-7,8,9-trihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-methylbutanoyloxymethyl)-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The InChIKey is CLCHEVROCXMVQX-AYAWUOCVSA-N. The full InChI is InChI=1S/C57H90O23/c1-12-24(3)47(71)73-23-57-27(20-52(5,6)45(44(57)68)80-48(72)25(4)13-2)26-14-15-31-54(9)18-17-32(53(7,8)30(54)16-19-55(31,10)56(26,11)42(66)43(57)67)76-51-41(79-50-37(64)35(62)33(60)28(21-58)74-50)39(38(65)40(78-51)46(69)70)77-49-36(63)34(61)29(22-59)75-49/h13-14,24,27-45,49-51,58-68H,12,15-23H2,1-11H3,(H,69,70)/b25-13-/t24?,27?,28?,29-,30?,31?,32+,33+,34?,35+,36+,37?,38-,39+,40?,41?,42+,43-,44+,45+,49+,50+,51-,54+,55-,56+,57+/m1/s1.

What are the key properties of (3R,4S,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-7,8,9-trihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-methylbutanoyloxymethyl)-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

(3R,4S,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-7,8,9-trihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-methylbutanoyloxymethyl)-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 1143.32 g/mol, XLogP of 0.34, 15 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-7,8,9-trihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-8a-(2-methylbutanoyloxymethyl)-10-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 58918940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).