(2S,3R,4R,5R,6S)-6-[[(3R,4aR,6aR,6bR,8aS,11S,12S,12aR,14aS,14bR)-8a-carboxy-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

C41H64O13 — CID 162884352

About (2S,3R,4R,5R,6S)-6-[[(3R,4aR,6aR,6bR,8aS,11S,12S,12aR,14aS,14bR)-8a-carboxy-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

(2S,3R,4R,5R,6S)-6-[[(3R,4aR,6aR,6bR,8aS,11S,12S,12aR,14aS,14bR)-8a-carboxy-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 162884352) has the molecular formula C41H64O13 and a molecular weight of 764.95 g/mol. Its IUPAC name is (2S,3R,4R,5R,6S)-6-[[(3R,4aR,6aR,6bR,8aS,11S,12S,12aR,14aS,14bR)-8a-carboxy-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3R,4R,5R,6S)-6-[[(3R,4aR,6aR,6bR,8aS,11S,12S,12aR,14aS,14bR)-8a-carboxy-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
• PubChem CID: 162884352
• Molecular Formula: C41H64O13
• Molecular Weight: 764.95 g/mol
• Exact Mass: 764.43
• IUPAC Name: (2S,3R,4R,5R,6S)-6-[[(3R,4aR,6aR,6bR,8aS,11S,12S,12aR,14aS,14bR)-8a-carboxy-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES: C[C@H]1[C@@H](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](C(=O)O)[C@H](O)[C@@H](O)[C@H]6O[C@H]6OC[C@H](O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
• InChI: InChI=1S/C41H64O13/c1-19-10-15-41(36(49)50)17-16-39(6)21(26(41)20(19)2)8-9-24-38(5)13-12-25(37(3,4)23(38)11-14-40(24,39)7)52-35-32(29(45)28(44)31(53-35)33(47)48)54-34-30(46)27(43)22(42)18-51-34/h8,19-20,22-32,34-35,42-46H,9-18H2,1-7H3,(H,47,48)(H,49,50)/t19-,20-,22-,23-,24-,25+,26+,27-,28+,29+,30-,31-,32+,34+,35-,38-,39-,40+,41-/m0/s1
• InChIKey: CPTSQJGFTGGYMW-UBFOFNNHSA-N
• XLogP: 3.47
• TPSA: 212.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	764.95
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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,4R,5R,6S)-6-[[(3R,4aR,6aR,6bR,8aS,11S,12S,12aR,14aS,14bR)-8a-carboxy-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3R,4R,5R,6S)-6-[[(3R,4aR,6aR,6bR,8aS,11S,12S,12aR,14aS,14bR)-8a-carboxy-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid (CID 162884352) is (2S,3R,4R,5R,6S)-6-[[(3R,4aR,6aR,6bR,8aS,11S,12S,12aR,14aS,14bR)-8a-carboxy-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3R,4R,5R,6S)-6-[[(3R,4aR,6aR,6bR,8aS,11S,12S,12aR,14aS,14bR)-8a-carboxy-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3R,4R,5R,6S)-6-[[(3R,4aR,6aR,6bR,8aS,11S,12S,12aR,14aS,14bR)-8a-carboxy-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid is C[C@H]1[C@@H](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](C(=O)O)[C@H](O)[C@@H](O)[C@H]6O[C@H]6OC[C@H](O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12.

What is the InChIKey of (2S,3R,4R,5R,6S)-6-[[(3R,4aR,6aR,6bR,8aS,11S,12S,12aR,14aS,14bR)-8a-carboxy-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

The InChIKey is CPTSQJGFTGGYMW-UBFOFNNHSA-N. The full InChI is InChI=1S/C41H64O13/c1-19-10-15-41(36(49)50)17-16-39(6)21(26(41)20(19)2)8-9-24-38(5)13-12-25(37(3,4)23(38)11-14-40(24,39)7)52-35-32(29(45)28(44)31(53-35)33(47)48)54-34-30(46)27(43)22(42)18-51-34/h8,19-20,22-32,34-35,42-46H,9-18H2,1-7H3,(H,47,48)(H,49,50)/t19-,20-,22-,23-,24-,25+,26+,27-,28+,29+,30-,31-,32+,34+,35-,38-,39-,40+,41-/m0/s1.

What are the key properties of (2S,3R,4R,5R,6S)-6-[[(3R,4aR,6aR,6bR,8aS,11S,12S,12aR,14aS,14bR)-8a-carboxy-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid?

(2S,3R,4R,5R,6S)-6-[[(3R,4aR,6aR,6bR,8aS,11S,12S,12aR,14aS,14bR)-8a-carboxy-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 764.95 g/mol, XLogP of 3.47, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R,6S)-6-[[(3R,4aR,6aR,6bR,8aS,11S,12S,12aR,14aS,14bR)-8a-carboxy-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxy-5-[(2R,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 162884352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).