(2S,3S,4R,5R,6R)-6-[[(3S,4R,4aS,6aR,6bS,8aR,9R,14aR,14bS)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-5-[(2R,3S,4R,5S,6R)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

C48H74O19 — CID 162881958

About (2S,3S,4R,5R,6R)-6-[[(3S,4R,4aS,6aR,6bS,8aR,9R,14aR,14bS)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-5-[(2R,3S,4R,5S,6R)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

(2S,3S,4R,5R,6R)-6-[[(3S,4R,4aS,6aR,6bS,8aR,9R,14aR,14bS)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-5-[(2R,3S,4R,5S,6R)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid (PubChem CID 162881958) has the molecular formula C48H74O19 and a molecular weight of 955.10 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-6-[[(3S,4R,4aS,6aR,6bS,8aR,9R,14aR,14bS)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-5-[(2R,3S,4R,5S,6R)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4R,5R,6R)-6-[[(3S,4R,4aS,6aR,6bS,8aR,9R,14aR,14bS)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-5-[(2R,3S,4R,5S,6R)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 162881958
• Molecular Formula: C48H74O19
• Molecular Weight: 955.10 g/mol
• Exact Mass: 954.48
• IUPAC Name: (2S,3S,4R,5R,6R)-6-[[(3S,4R,4aS,6aR,6bS,8aR,9R,14aR,14bS)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-5-[(2R,3S,4R,5S,6R)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
• SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@]6(C)[C@@H]5C=CC5=C7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@H]3O)O[C@@H](C(=O)O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C48H74O19/c1-20-27(51)28(52)33(57)40(62-20)66-37-32(56)30(54)35(39(60)61)65-42(37)67-36-31(55)29(53)34(38(58)59)64-41(36)63-26-12-13-45(5)23(46(26,6)19-49)11-14-48(8)24(45)10-9-21-22-17-43(2,3)18-25(50)44(22,4)15-16-47(21,48)7/h9-10,20,23-37,40-42,49-57H,11-19H2,1-8H3,(H,58,59)(H,60,61)/t20-,23-,24+,25+,26-,27+,28-,29-,30-,31+,32+,33+,34-,35+,36+,37-,40-,41+,42-,44+,45-,46-,47+,48+/m0/s1
• InChIKey: NWEOPKVXZATAQT-KCVLMEHXSA-N
• XLogP: 0.72
• TPSA: 312.05 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.10
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6R)-6-[[(3S,4R,4aS,6aR,6bS,8aR,9R,14aR,14bS)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-5-[(2R,3S,4R,5S,6R)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4R,5R,6R)-6-[[(3S,4R,4aS,6aR,6bS,8aR,9R,14aR,14bS)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-5-[(2R,3S,4R,5S,6R)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid (CID 162881958) is (2S,3S,4R,5R,6R)-6-[[(3S,4R,4aS,6aR,6bS,8aR,9R,14aR,14bS)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-5-[(2R,3S,4R,5S,6R)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4R,5R,6R)-6-[[(3S,4R,4aS,6aR,6bS,8aR,9R,14aR,14bS)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-5-[(2R,3S,4R,5S,6R)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4R,5R,6R)-6-[[(3S,4R,4aS,6aR,6bS,8aR,9R,14aR,14bS)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-5-[(2R,3S,4R,5S,6R)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid is C[C@@H]1O[C@@H](O[C@@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@]6(C)[C@@H]5C=CC5=C7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@H]3O)O[C@@H](C(=O)O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S,3S,4R,5R,6R)-6-[[(3S,4R,4aS,6aR,6bS,8aR,9R,14aR,14bS)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-5-[(2R,3S,4R,5S,6R)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?

The InChIKey is NWEOPKVXZATAQT-KCVLMEHXSA-N. The full InChI is InChI=1S/C48H74O19/c1-20-27(51)28(52)33(57)40(62-20)66-37-32(56)30(54)35(39(60)61)65-42(37)67-36-31(55)29(53)34(38(58)59)64-41(36)63-26-12-13-45(5)23(46(26,6)19-49)11-14-48(8)24(45)10-9-21-22-17-43(2,3)18-25(50)44(22,4)15-16-47(21,48)7/h9-10,20,23-37,40-42,49-57H,11-19H2,1-8H3,(H,58,59)(H,60,61)/t20-,23-,24+,25+,26-,27+,28-,29-,30-,31+,32+,33+,34-,35+,36+,37-,40-,41+,42-,44+,45-,46-,47+,48+/m0/s1.

What are the key properties of (2S,3S,4R,5R,6R)-6-[[(3S,4R,4aS,6aR,6bS,8aR,9R,14aR,14bS)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-5-[(2R,3S,4R,5S,6R)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?

(2S,3S,4R,5R,6R)-6-[[(3S,4R,4aS,6aR,6bS,8aR,9R,14aR,14bS)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-5-[(2R,3S,4R,5S,6R)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid has a molecular weight of 955.10 g/mol, XLogP of 0.72, 9 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R,6R)-6-[[(3S,4R,4aS,6aR,6bS,8aR,9R,14aR,14bS)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-5-[(2R,3S,4R,5S,6R)-6-carboxy-4,5-dihydroxy-3-[(2S,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 162881958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).