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

C46H74O16 — CID 71488881

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

(4aR,6bR,10S,12aR)-10-[(3S,4R,5R)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid (PubChem CID 71488881) has the molecular formula C46H74O16 and a molecular weight of 883.08 g/mol. Its IUPAC name is (4aR,6bR,10S,12aR)-10-[(3S,4R,5R)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid.

Molecular Properties

• Compound Name: (4aR,6bR,10S,12aR)-10-[(3S,4R,5R)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• PubChem CID: 71488881
• Molecular Formula: C46H74O16
• Molecular Weight: 883.08 g/mol
• Exact Mass: 882.50
• IUPAC Name: (4aR,6bR,10S,12aR)-10-[(3S,4R,5R)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
• SMILES: C[C@@H]1O[C@@H](O[C@@H]2C(O[C@H]3CC[C@@]4(C)C(CC[C@@]5(C)C6CC[C@@]7(C(=O)O)CCC(C)(C)CC7C6=CCC54)C3(C)C)OC[C@@H](O)[C@H]2O)[C@H](O)[C@H](OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
• InChI: InChI=1S/C46H74O16/c1-21-30(49)36(61-38-34(53)33(52)32(51)26(19-47)59-38)35(54)39(58-21)62-37-31(50)25(48)20-57-40(37)60-29-12-14-45(7)27(43(29,4)5)11-13-44(6)23-10-15-46(41(55)56)17-16-42(2,3)18-24(46)22(23)8-9-28(44)45/h8,21,23-40,47-54H,9-20H2,1-7H3,(H,55,56)/t21-,23?,24?,25+,26+,27?,28?,29-,30-,31+,32+,33-,34+,35+,36+,37-,38?,39-,40?,44-,45-,46+/m0/s1
• InChIKey: ZMIHCIMAECKKOL-VHZKHAOPSA-N
• XLogP: 1.98
• TPSA: 254.52 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.08
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

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

The IUPAC name of (4aR,6bR,10S,12aR)-10-[(3S,4R,5R)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid (CID 71488881) is (4aR,6bR,10S,12aR)-10-[(3S,4R,5R)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid.

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

The canonical SMILES for (4aR,6bR,10S,12aR)-10-[(3S,4R,5R)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid is C[C@@H]1O[C@@H](O[C@@H]2C(O[C@H]3CC[C@@]4(C)C(CC[C@@]5(C)C6CC[C@@]7(C(=O)O)CCC(C)(C)CC7C6=CCC54)C3(C)C)OC[C@@H](O)[C@H]2O)[C@H](O)[C@H](OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O.

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

The InChIKey is ZMIHCIMAECKKOL-VHZKHAOPSA-N. The full InChI is InChI=1S/C46H74O16/c1-21-30(49)36(61-38-34(53)33(52)32(51)26(19-47)59-38)35(54)39(58-21)62-37-31(50)25(48)20-57-40(37)60-29-12-14-45(7)27(43(29,4)5)11-13-44(6)23-10-15-46(41(55)56)17-16-42(2,3)18-24(46)22(23)8-9-28(44)45/h8,21,23-40,47-54H,9-20H2,1-7H3,(H,55,56)/t21-,23?,24?,25+,26+,27?,28?,29-,30-,31+,32+,33-,34+,35+,36+,37-,38?,39-,40?,44-,45-,46+/m0/s1.

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

(4aR,6bR,10S,12aR)-10-[(3S,4R,5R)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid has a molecular weight of 883.08 g/mol, XLogP of 1.98, 8 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,6bR,10S,12aR)-10-[(3S,4R,5R)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2,2,6b,9,9,12a-hexamethyl-3,4,5,6,6a,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid is sourced from PubChem (CID 71488881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).