(1R,2S,4aS,6aR,6aR,6bS,8aS,10S,12aS,14bR)-10-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid

C42H66O14 — CID 162955475

About (1R,2S,4aS,6aR,6aR,6bS,8aS,10S,12aS,14bR)-10-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid

(1R,2S,4aS,6aR,6aR,6bS,8aS,10S,12aS,14bR)-10-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid (PubChem CID 162955475) has the molecular formula C42H66O14 and a molecular weight of 794.98 g/mol. Its IUPAC name is (1R,2S,4aS,6aR,6aR,6bS,8aS,10S,12aS,14bR)-10-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid.

Molecular Properties

• Compound Name: (1R,2S,4aS,6aR,6aR,6bS,8aS,10S,12aS,14bR)-10-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid
• PubChem CID: 162955475
• Molecular Formula: C42H66O14
• Molecular Weight: 794.98 g/mol
• Exact Mass: 794.45
• IUPAC Name: (1R,2S,4aS,6aR,6aR,6bS,8aS,10S,12aS,14bR)-10-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid
• SMILES: C[C@@H]1[C@@H](C)CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CC[C@@H]4[C@]5(C)CC[C@H](O[C@H]6O[C@@H](C)[C@H](O)[C@@H](O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)[C@@H]6O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12
• InChI: InChI=1S/C42H66O14/c1-19-10-15-41(36(49)50)16-17-42(37(51)52)22(27(41)20(19)2)8-9-25-39(6)13-12-26(38(4,5)24(39)11-14-40(25,42)7)55-35-32(48)33(28(44)21(3)53-35)56-34-31(47)30(46)29(45)23(18-43)54-34/h8,19-21,23-35,43-48H,9-18H2,1-7H3,(H,49,50)(H,51,52)/t19-,20+,21-,23-,24+,25+,26-,27+,28-,29-,30+,31-,32-,33+,34+,35+,39+,40-,41-,42+/m0/s1
• InChIKey: BZXXSUZFEIFGEX-PANBQMSXSA-N
• XLogP: 2.83
• TPSA: 232.90 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.98
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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 (1R,2S,4aS,6aR,6aR,6bS,8aS,10S,12aS,14bR)-10-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid?

The IUPAC name of (1R,2S,4aS,6aR,6aR,6bS,8aS,10S,12aS,14bR)-10-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid (CID 162955475) is (1R,2S,4aS,6aR,6aR,6bS,8aS,10S,12aS,14bR)-10-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid.

What is the SMILES notation for (1R,2S,4aS,6aR,6aR,6bS,8aS,10S,12aS,14bR)-10-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid?

The canonical SMILES for (1R,2S,4aS,6aR,6aR,6bS,8aS,10S,12aS,14bR)-10-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid is C[C@@H]1[C@@H](C)CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CC[C@@H]4[C@]5(C)CC[C@H](O[C@H]6O[C@@H](C)[C@H](O)[C@@H](O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)[C@@H]6O)C(C)(C)[C@H]5CC[C@@]43C)[C@@H]12.

What is the InChIKey of (1R,2S,4aS,6aR,6aR,6bS,8aS,10S,12aS,14bR)-10-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid?

The InChIKey is BZXXSUZFEIFGEX-PANBQMSXSA-N. The full InChI is InChI=1S/C42H66O14/c1-19-10-15-41(36(49)50)16-17-42(37(51)52)22(27(41)20(19)2)8-9-25-39(6)13-12-26(38(4,5)24(39)11-14-40(25,42)7)55-35-32(48)33(28(44)21(3)53-35)56-34-31(47)30(46)29(45)23(18-43)54-34/h8,19-21,23-35,43-48H,9-18H2,1-7H3,(H,49,50)(H,51,52)/t19-,20+,21-,23-,24+,25+,26-,27+,28-,29-,30+,31-,32-,33+,34+,35+,39+,40-,41-,42+/m0/s1.

What are the key properties of (1R,2S,4aS,6aR,6aR,6bS,8aS,10S,12aS,14bR)-10-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid?

(1R,2S,4aS,6aR,6aR,6bS,8aS,10S,12aS,14bR)-10-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid has a molecular weight of 794.98 g/mol, XLogP of 2.83, 7 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,4aS,6aR,6aR,6bS,8aS,10S,12aS,14bR)-10-[(2S,3S,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,2,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid is sourced from PubChem (CID 162955475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).