6-[[(3S,6aR,6bS,8aS,11S,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid

C36H54O9 — CID 162817961

About 6-[[(3S,6aR,6bS,8aS,11S,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid

6-[[(3S,6aR,6bS,8aS,11S,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid (PubChem CID 162817961) has the molecular formula C36H54O9 and a molecular weight of 630.82 g/mol. Its IUPAC name is 6-[[(3S,6aR,6bS,8aS,11S,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[(3S,6aR,6bS,8aS,11S,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 162817961
• Molecular Formula: C36H54O9
• Molecular Weight: 630.82 g/mol
• Exact Mass: 630.38
• IUPAC Name: 6-[[(3S,6aR,6bS,8aS,11S,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid
• SMILES: CC1(C)C2CC[C@]3(C)C(C(=O)C=C4C5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1OC1CC(O)C(O)C(C(=O)O)O1
• InChI: InChI=1S/C36H54O9/c1-31(2)23-8-11-36(7)28(34(23,5)10-9-24(31)44-25-17-21(37)26(39)27(45-25)29(40)41)22(38)16-19-20-18-33(4,30(42)43)13-12-32(20,3)14-15-35(19,36)6/h16,20-21,23-28,37,39H,8-15,17-18H2,1-7H3,(H,40,41)(H,42,43)/t20?,21?,23?,24-,25?,26?,27?,28?,32+,33-,34-,35+,36+/m0/s1
• InChIKey: ZDUIPIAYTYKORU-JMUGSYRVSA-N
• XLogP: 5.36
• TPSA: 150.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.82
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(3S,6aR,6bS,8aS,11S,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[[(3S,6aR,6bS,8aS,11S,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid (CID 162817961) is 6-[[(3S,6aR,6bS,8aS,11S,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[[(3S,6aR,6bS,8aS,11S,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[[(3S,6aR,6bS,8aS,11S,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid is CC1(C)C2CC[C@]3(C)C(C(=O)C=C4C5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1OC1CC(O)C(O)C(C(=O)O)O1.

What is the InChIKey of 6-[[(3S,6aR,6bS,8aS,11S,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid?

The InChIKey is ZDUIPIAYTYKORU-JMUGSYRVSA-N. The full InChI is InChI=1S/C36H54O9/c1-31(2)23-8-11-36(7)28(34(23,5)10-9-24(31)44-25-17-21(37)26(39)27(45-25)29(40)41)22(38)16-19-20-18-33(4,30(42)43)13-12-32(20,3)14-15-35(19,36)6/h16,20-21,23-28,37,39H,8-15,17-18H2,1-7H3,(H,40,41)(H,42,43)/t20?,21?,23?,24-,25?,26?,27?,28?,32+,33-,34-,35+,36+/m0/s1.

What are the key properties of 6-[[(3S,6aR,6bS,8aS,11S,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid?

6-[[(3S,6aR,6bS,8aS,11S,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid has a molecular weight of 630.82 g/mol, XLogP of 5.36, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(3S,6aR,6bS,8aS,11S,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-3,4-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 162817961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).