6-[(3a-carboxy-8-formyl-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl)oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid

C41H62O14 — CID 85165803

About 6-[(3a-carboxy-8-formyl-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl)oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid

6-[(3a-carboxy-8-formyl-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl)oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid (PubChem CID 85165803) has the molecular formula C41H62O14 and a molecular weight of 778.93 g/mol. Its IUPAC name is 6-[(3a-carboxy-8-formyl-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl)oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(3a-carboxy-8-formyl-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl)oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
• PubChem CID: 85165803
• Molecular Formula: C41H62O14
• Molecular Weight: 778.93 g/mol
• Exact Mass: 778.41
• IUPAC Name: 6-[(3a-carboxy-8-formyl-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl)oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
• SMILES: C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C=O)C5CCC43C)C12
• InChI: InChI=1S/C41H62O14/c1-19(2)20-9-14-41(36(50)51)16-15-39(5)21(26(20)41)7-8-24-37(3)12-11-25(38(4,18-42)23(37)10-13-40(24,39)6)53-35-32(29(46)28(45)31(54-35)33(48)49)55-34-30(47)27(44)22(43)17-52-34/h18,20-32,34-35,43-47H,1,7-17H2,2-6H3,(H,48,49)(H,50,51)
• InChIKey: YAJOPCXBYCGEFH-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 229.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.93
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(3a-carboxy-8-formyl-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl)oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid?

The IUPAC name of 6-[(3a-carboxy-8-formyl-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl)oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid (CID 85165803) is 6-[(3a-carboxy-8-formyl-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl)oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[(3a-carboxy-8-formyl-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl)oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[(3a-carboxy-8-formyl-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl)oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid is C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C=O)C5CCC43C)C12.

What is the InChIKey of 6-[(3a-carboxy-8-formyl-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl)oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid?

The InChIKey is YAJOPCXBYCGEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H62O14/c1-19(2)20-9-14-41(36(50)51)16-15-39(5)21(26(20)41)7-8-24-37(3)12-11-25(38(4,18-42)23(37)10-13-40(24,39)6)53-35-32(29(46)28(45)31(54-35)33(48)49)55-34-30(47)27(44)22(43)17-52-34/h18,20-32,34-35,43-47H,1,7-17H2,2-6H3,(H,48,49)(H,50,51).

What are the key properties of 6-[(3a-carboxy-8-formyl-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl)oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid?

6-[(3a-carboxy-8-formyl-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl)oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid has a molecular weight of 778.93 g/mol, XLogP of 2.65, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3a-carboxy-8-formyl-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl)oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid is sourced from PubChem (CID 85165803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).