(3S,4R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-8a-ethyl-7,8,9,10-tetrahydroxy-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]-4-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

C49H80O20 — CID 121458540

About (3S,4R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-8a-ethyl-7,8,9,10-tetrahydroxy-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]-4-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

(3S,4R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-8a-ethyl-7,8,9,10-tetrahydroxy-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]-4-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 121458540) has the molecular formula C49H80O20 and a molecular weight of 989.16 g/mol. Its IUPAC name is (3S,4R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-8a-ethyl-7,8,9,10-tetrahydroxy-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]-4-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-8a-ethyl-7,8,9,10-tetrahydroxy-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]-4-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 121458540
• Molecular Formula: C49H80O20
• Molecular Weight: 989.16 g/mol
• Exact Mass: 988.52
• IUPAC Name: (3S,4R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-8a-ethyl-7,8,9,10-tetrahydroxy-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]-4-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES: CC[C@@]12C(CC(C)(C)[C@@H](O)[C@@H]1O)C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5OC(C(=O)O)[C@@H](O)[C@@H](O[C@@H]6OC[C@@H](CO)[C@@H](O)C6O)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/C49H80O20/c1-9-49-22(16-44(2,3)36(58)38(49)60)21-10-11-25-46(6)14-13-26(45(4,5)24(46)12-15-47(25,7)48(21,8)37(59)39(49)61)66-43-35(69-42-31(56)29(54)28(53)23(18-51)65-42)33(32(57)34(68-43)40(62)63)67-41-30(55)27(52)20(17-50)19-64-41/h10,20,22-39,41-43,50-61H,9,11-19H2,1-8H3,(H,62,63)/t20-,22?,23?,24?,25?,26+,27-,28+,29-,30?,31?,32+,33-,34?,35?,36+,37+,38+,39-,41+,42+,43-,46+,47-,48+,49-/m1/s1
• InChIKey: MMNCUYNDGNDUCP-XYTXOWMCSA-N
• XLogP: -1.11
• TPSA: 335.44 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.16
LogP ≤ 5	-1.11
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-8a-ethyl-7,8,9,10-tetrahydroxy-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]-4-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of (3S,4R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-8a-ethyl-7,8,9,10-tetrahydroxy-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]-4-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (CID 121458540) is (3S,4R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-8a-ethyl-7,8,9,10-tetrahydroxy-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]-4-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for (3S,4R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-8a-ethyl-7,8,9,10-tetrahydroxy-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]-4-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The canonical SMILES for (3S,4R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-8a-ethyl-7,8,9,10-tetrahydroxy-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]-4-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is CC[C@@]12C(CC(C)(C)[C@@H](O)[C@@H]1O)C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5OC(C(=O)O)[C@@H](O)[C@@H](O[C@@H]6OC[C@@H](CO)[C@@H](O)C6O)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 (3S,4R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-8a-ethyl-7,8,9,10-tetrahydroxy-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]-4-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

The InChIKey is MMNCUYNDGNDUCP-XYTXOWMCSA-N. The full InChI is InChI=1S/C49H80O20/c1-9-49-22(16-44(2,3)36(58)38(49)60)21-10-11-25-46(6)14-13-26(45(4,5)24(46)12-15-47(25,7)48(21,8)37(59)39(49)61)66-43-35(69-42-31(56)29(54)28(53)23(18-51)65-42)33(32(57)34(68-43)40(62)63)67-41-30(55)27(52)20(17-50)19-64-41/h10,20,22-39,41-43,50-61H,9,11-19H2,1-8H3,(H,62,63)/t20-,22?,23?,24?,25?,26+,27-,28+,29-,30?,31?,32+,33-,34?,35?,36+,37+,38+,39-,41+,42+,43-,46+,47-,48+,49-/m1/s1.

What are the key properties of (3S,4R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-8a-ethyl-7,8,9,10-tetrahydroxy-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]-4-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?

(3S,4R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-8a-ethyl-7,8,9,10-tetrahydroxy-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]-4-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 989.16 g/mol, XLogP of -1.11, 10 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6R)-6-[[(3S,6aR,6bS,7R,8S,8aR,9R,10R,14bR)-8a-ethyl-7,8,9,10-tetrahydroxy-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]-4-[(2S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 121458540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).