(3S,4S,6R)-6-[[(3S,4R,4aR,6bS,8S,8aR)-8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

C47H72O20 — CID 174149639

About (3S,4S,6R)-6-[[(3S,4R,4aR,6bS,8S,8aR)-8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

(3S,4S,6R)-6-[[(3S,4R,4aR,6bS,8S,8aR)-8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 174149639) has the molecular formula C47H72O20 and a molecular weight of 957.07 g/mol. Its IUPAC name is (3S,4S,6R)-6-[[(3S,4R,4aR,6bS,8S,8aR)-8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4S,6R)-6-[[(3S,4R,4aR,6bS,8S,8aR)-8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 174149639
• Molecular Formula: C47H72O20
• Molecular Weight: 957.07 g/mol
• Exact Mass: 956.46
• IUPAC Name: (3S,4S,6R)-6-[[(3S,4R,4aR,6bS,8S,8aR)-8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES: CC1(C)CC[C@@]2(C(=O)O)C(C1)C1=CCC3C4(C)CC[C@H](O[C@@H]5OC(C(=O)O)[C@@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@@H](O)C6O)C5O[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5O)[C@](C)(C=O)[C@@H]4CCC3(C)[C@]1(C)C[C@@H]2O
• InChI: InChI=1S/C47H72O20/c1-42(2)13-14-47(41(60)61)21(15-42)20-7-8-25-43(3)11-10-27(44(4,19-49)24(43)9-12-45(25,5)46(20,6)16-26(47)51)64-40-36(67-39-32(56)30(54)29(53)23(17-48)63-39)34(33(57)35(66-40)37(58)59)65-38-31(55)28(52)22(50)18-62-38/h7,19,21-36,38-40,48,50-57H,8-18H2,1-6H3,(H,58,59)(H,60,61)/t21?,22-,23?,24-,25?,26+,27+,28-,29-,30+,31?,32?,33+,34+,35?,36?,38+,39+,40-,43?,44-,45?,46-,47-/m1/s1
• InChIKey: KUOJCJXXMJCHIN-SKEUOTSDSA-N
• XLogP: -0.41
• TPSA: 329.12 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.07
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-6-[[(3S,4R,4aR,6bS,8S,8aR)-8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of (3S,4S,6R)-6-[[(3S,4R,4aR,6bS,8S,8aR)-8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid (CID 174149639) is (3S,4S,6R)-6-[[(3S,4R,4aR,6bS,8S,8aR)-8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for (3S,4S,6R)-6-[[(3S,4R,4aR,6bS,8S,8aR)-8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

The canonical SMILES for (3S,4S,6R)-6-[[(3S,4R,4aR,6bS,8S,8aR)-8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid is CC1(C)CC[C@@]2(C(=O)O)C(C1)C1=CCC3C4(C)CC[C@H](O[C@@H]5OC(C(=O)O)[C@@H](O)[C@H](O[C@@H]6OC[C@@H](O)[C@@H](O)C6O)C5O[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5O)[C@](C)(C=O)[C@@H]4CCC3(C)[C@]1(C)C[C@@H]2O.

What is the InChIKey of (3S,4S,6R)-6-[[(3S,4R,4aR,6bS,8S,8aR)-8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

The InChIKey is KUOJCJXXMJCHIN-SKEUOTSDSA-N. The full InChI is InChI=1S/C47H72O20/c1-42(2)13-14-47(41(60)61)21(15-42)20-7-8-25-43(3)11-10-27(44(4,19-49)24(43)9-12-45(25,5)46(20,6)16-26(47)51)64-40-36(67-39-32(56)30(54)29(53)23(17-48)63-39)34(33(57)35(66-40)37(58)59)65-38-31(55)28(52)22(50)18-62-38/h7,19,21-36,38-40,48,50-57H,8-18H2,1-6H3,(H,58,59)(H,60,61)/t21?,22-,23?,24-,25?,26+,27+,28-,29-,30+,31?,32?,33+,34+,35?,36?,38+,39+,40-,43?,44-,45?,46-,47-/m1/s1.

What are the key properties of (3S,4S,6R)-6-[[(3S,4R,4aR,6bS,8S,8aR)-8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

(3S,4S,6R)-6-[[(3S,4R,4aR,6bS,8S,8aR)-8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 957.07 g/mol, XLogP of -0.41, 10 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,6R)-6-[[(3S,4R,4aR,6bS,8S,8aR)-8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,4R,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 174149639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).