(3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid

C42H66O15 — CID 162848715

About (3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid

(3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid (PubChem CID 162848715) has the molecular formula C42H66O15 and a molecular weight of 810.97 g/mol. Its IUPAC name is (3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid.

Molecular Properties

• Compound Name: (3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
• PubChem CID: 162848715
• Molecular Formula: C42H66O15
• Molecular Weight: 810.97 g/mol
• Exact Mass: 810.44
• IUPAC Name: (3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic 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]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)[C@H](O)[C@@H](O)[C@@H]6O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]2C1
• InChI: InChI=1S/C42H66O15/c1-37(2)13-15-42(36(52)53)16-14-39(4)20(21(42)17-37)7-8-24-38(3)11-10-26(41(6,35(50)51)25(38)9-12-40(24,39)5)57-34-32(49)30(47)28(45)23(56-34)19-54-33-31(48)29(46)27(44)22(18-43)55-33/h7,21-34,43-49H,8-19H2,1-6H3,(H,50,51)(H,52,53)/t21-,22+,23+,24-,25-,26-,27+,28+,29-,30-,31+,32+,33+,34-,38-,39-,40-,41-,42-/m1/s1
• InChIKey: WAXGVKHMTDQLBJ-CDNVZZNRSA-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	810.97
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 (3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid?

The IUPAC name of (3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid (CID 162848715) is (3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid.

What is the SMILES notation for (3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid?

The canonical SMILES for (3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic 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]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)[C@H](O)[C@@H](O)[C@@H]6O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]2C1.

What is the InChIKey of (3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid?

The InChIKey is WAXGVKHMTDQLBJ-CDNVZZNRSA-N. The full InChI is InChI=1S/C42H66O15/c1-37(2)13-15-42(36(52)53)16-14-39(4)20(21(42)17-37)7-8-24-38(3)11-10-26(41(6,35(50)51)25(38)9-12-40(24,39)5)57-34-32(49)30(47)28(45)23(56-34)19-54-33-31(48)29(46)27(44)22(18-43)55-33/h7,21-34,43-49H,8-19H2,1-6H3,(H,50,51)(H,52,53)/t21-,22+,23+,24-,25-,26-,27+,28+,29-,30-,31+,32+,33+,34-,38-,39-,40-,41-,42-/m1/s1.

What are the key properties of (3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid?

(3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid has a molecular weight of 810.97 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 (3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid is sourced from PubChem (CID 162848715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).