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

C36H54O12 — CID 146014858

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

(2S,3R,4S,6aR,6bS,8aS,14bR)-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid (PubChem CID 146014858) has the molecular formula C36H54O12 and a molecular weight of 678.82 g/mol. Its IUPAC name is (2S,3R,4S,6aR,6bS,8aS,14bR)-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4S,6aR,6bS,8aS,14bR)-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid
• PubChem CID: 146014858
• Molecular Formula: C36H54O12
• Molecular Weight: 678.82 g/mol
• Exact Mass: 678.36
• IUPAC Name: (2S,3R,4S,6aR,6bS,8aS,14bR)-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-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(=CCC4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@]43C)C2C1
• InChI: InChI=1S/C36H54O12/c1-31(2)11-13-36(30(45)46)14-12-33(4)17(18(36)15-31)7-8-20-32(3)16-19(37)26(35(6,29(43)44)21(32)9-10-34(20,33)5)48-28-24(40)22(38)23(39)25(47-28)27(41)42/h7,18-26,28,37-40H,8-16H2,1-6H3,(H,41,42)(H,43,44)(H,45,46)/t18?,19-,20?,21?,22-,23-,24+,25-,26-,28-,32+,33+,34+,35-,36-/m0/s1
• InChIKey: QOOMNXCRAXXTJZ-NVUWVQORSA-N
• XLogP: 3.19
• TPSA: 211.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.82
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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,3R,4S,6aR,6bS,8aS,14bR)-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid?

The IUPAC name of (2S,3R,4S,6aR,6bS,8aS,14bR)-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid (CID 146014858) is (2S,3R,4S,6aR,6bS,8aS,14bR)-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-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 (2S,3R,4S,6aR,6bS,8aS,14bR)-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid?

The canonical SMILES for (2S,3R,4S,6aR,6bS,8aS,14bR)-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-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(=CCC4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@]43C)C2C1.

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

The InChIKey is QOOMNXCRAXXTJZ-NVUWVQORSA-N. The full InChI is InChI=1S/C36H54O12/c1-31(2)11-13-36(30(45)46)14-12-33(4)17(18(36)15-31)7-8-20-32(3)16-19(37)26(35(6,29(43)44)21(32)9-10-34(20,33)5)48-28-24(40)22(38)23(39)25(47-28)27(41)42/h7,18-26,28,37-40H,8-16H2,1-6H3,(H,41,42)(H,43,44)(H,45,46)/t18?,19-,20?,21?,22-,23-,24+,25-,26-,28-,32+,33+,34+,35-,36-/m0/s1.

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

(2S,3R,4S,6aR,6bS,8aS,14bR)-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid has a molecular weight of 678.82 g/mol, XLogP of 3.19, 5 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4S,6aR,6bS,8aS,14bR)-3-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic acid is sourced from PubChem (CID 146014858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).