(2S,3S,4S,5S,6R)-6-[(2R,3S,4S,5S,6S)-2-[[(3S,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4-(hydroxymethyl)-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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C42H66O15 — CID 163039352

About (2S,3S,4S,5S,6R)-6-[(2R,3S,4S,5S,6S)-2-[[(3S,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4-(hydroxymethyl)-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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5S,6R)-6-[(2R,3S,4S,5S,6S)-2-[[(3S,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4-(hydroxymethyl)-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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 163039352) has the molecular formula C42H66O15 and a molecular weight of 810.98 g/mol. Its IUPAC name is (2S,3S,4S,5S,6R)-6-[(2R,3S,4S,5S,6S)-2-[[(3S,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4-(hydroxymethyl)-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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5S,6R)-6-[(2R,3S,4S,5S,6S)-2-[[(3S,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4-(hydroxymethyl)-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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 163039352
• Molecular Formula: C42H66O15
• Molecular Weight: 810.98 g/mol
• Exact Mass: 810.44
• IUPAC Name: (2S,3S,4S,5S,6R)-6-[(2R,3S,4S,5S,6S)-2-[[(3S,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4-(hydroxymethyl)-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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C42H66O15/c1-37(2)13-15-42(36(52)53)16-14-40(5)20(21(42)17-37)7-8-24-38(3)11-10-25(39(4,19-44)23(38)9-12-41(24,40)6)55-35-32(28(47)26(45)22(18-43)54-35)57-34-30(49)27(46)29(48)31(56-34)33(50)51/h7,21-32,34-35,43-49H,8-19H2,1-6H3,(H,50,51)(H,52,53)/t21-,22-,23+,24+,25-,26+,27-,28-,29-,30-,31-,32-,34-,35-,38-,39-,40+,41+,42-/m0/s1
• InChIKey: PJFATUBUMGTAKR-CILRXUQTSA-N
• XLogP: 1.95
• TPSA: 253.13 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	810.98
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

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 (2S,3S,4S,5S,6R)-6-[(2R,3S,4S,5S,6S)-2-[[(3S,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4-(hydroxymethyl)-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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5S,6R)-6-[(2R,3S,4S,5S,6S)-2-[[(3S,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4-(hydroxymethyl)-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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 163039352) is (2S,3S,4S,5S,6R)-6-[(2R,3S,4S,5S,6S)-2-[[(3S,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4-(hydroxymethyl)-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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5S,6R)-6-[(2R,3S,4S,5S,6S)-2-[[(3S,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4-(hydroxymethyl)-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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5S,6R)-6-[(2R,3S,4S,5S,6S)-2-[[(3S,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4-(hydroxymethyl)-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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1.

What is the InChIKey of (2S,3S,4S,5S,6R)-6-[(2R,3S,4S,5S,6S)-2-[[(3S,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4-(hydroxymethyl)-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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is PJFATUBUMGTAKR-CILRXUQTSA-N. The full InChI is InChI=1S/C42H66O15/c1-37(2)13-15-42(36(52)53)16-14-40(5)20(21(42)17-37)7-8-24-38(3)11-10-25(39(4,19-44)23(38)9-12-41(24,40)6)55-35-32(28(47)26(45)22(18-43)54-35)57-34-30(49)27(46)29(48)31(56-34)33(50)51/h7,21-32,34-35,43-49H,8-19H2,1-6H3,(H,50,51)(H,52,53)/t21-,22-,23+,24+,25-,26+,27-,28-,29-,30-,31-,32-,34-,35-,38-,39-,40+,41+,42-/m0/s1.

What are the key properties of (2S,3S,4S,5S,6R)-6-[(2R,3S,4S,5S,6S)-2-[[(3S,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4-(hydroxymethyl)-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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5S,6R)-6-[(2R,3S,4S,5S,6S)-2-[[(3S,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4-(hydroxymethyl)-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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 810.98 g/mol, XLogP of 1.95, 8 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5S,6R)-6-[(2R,3S,4S,5S,6S)-2-[[(3S,4R,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-carboxy-4-(hydroxymethyl)-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]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 163039352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).