6-[[14b-formyl-9-hydroxy-11-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]-4,4,6a,6b,8a,11-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

C56H82O22 — CID 162924595

About 6-[[14b-formyl-9-hydroxy-11-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]-4,4,6a,6b,8a,11-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

6-[[14b-formyl-9-hydroxy-11-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]-4,4,6a,6b,8a,11-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid (PubChem CID 162924595) has the molecular formula C56H82O22 and a molecular weight of 1107.25 g/mol. Its IUPAC name is 6-[[14b-formyl-9-hydroxy-11-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]-4,4,6a,6b,8a,11-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[14b-formyl-9-hydroxy-11-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]-4,4,6a,6b,8a,11-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 162924595
• Molecular Formula: C56H82O22
• Molecular Weight: 1107.25 g/mol
• Exact Mass: 1106.53
• IUPAC Name: 6-[[14b-formyl-9-hydroxy-11-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]-4,4,6a,6b,8a,11-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
• SMILES: COc1cc(C(=O)OCC2(C)C=C3C4CCC5C6(C=O)CCC(OC7OC(C(=O)O)C(O)C(O)C7OC7OCC(O)C(O)C7OC7OC(C)C(O)C(O)C7O)C(C)(C)C6CCC5(C)C4(C)CCC3(C)C(O)C2)cc(OC)c1O
• InChI: InChI=1S/C56H82O22/c1-25-36(60)39(63)42(66)48(74-25)77-44-37(61)29(58)22-72-49(44)78-45-41(65)40(64)43(46(67)68)76-50(45)75-35-13-15-56(23-57)32(51(35,2)3)12-14-55(7)33(56)11-10-27-28-20-52(4,21-34(59)53(28,5)16-17-54(27,55)6)24-73-47(69)26-18-30(70-8)38(62)31(19-26)71-9/h18-20,23,25,27,29,32-37,39-45,48-50,58-66H,10-17,21-22,24H2,1-9H3,(H,67,68)
• InChIKey: YSQUFGIOONXOAJ-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 336.58 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.25
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

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-[[14b-formyl-9-hydroxy-11-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]-4,4,6a,6b,8a,11-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[[14b-formyl-9-hydroxy-11-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]-4,4,6a,6b,8a,11-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid (CID 162924595) is 6-[[14b-formyl-9-hydroxy-11-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]-4,4,6a,6b,8a,11-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[[14b-formyl-9-hydroxy-11-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]-4,4,6a,6b,8a,11-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[[14b-formyl-9-hydroxy-11-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]-4,4,6a,6b,8a,11-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid is COc1cc(C(=O)OCC2(C)C=C3C4CCC5C6(C=O)CCC(OC7OC(C(=O)O)C(O)C(O)C7OC7OCC(O)C(O)C7OC7OC(C)C(O)C(O)C7O)C(C)(C)C6CCC5(C)C4(C)CCC3(C)C(O)C2)cc(OC)c1O.

What is the InChIKey of 6-[[14b-formyl-9-hydroxy-11-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]-4,4,6a,6b,8a,11-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?

The InChIKey is YSQUFGIOONXOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H82O22/c1-25-36(60)39(63)42(66)48(74-25)77-44-37(61)29(58)22-72-49(44)78-45-41(65)40(64)43(46(67)68)76-50(45)75-35-13-15-56(23-57)32(51(35,2)3)12-14-55(7)33(56)11-10-27-28-20-52(4,21-34(59)53(28,5)16-17-54(27,55)6)24-73-47(69)26-18-30(70-8)38(62)31(19-26)71-9/h18-20,23,25,27,29,32-37,39-45,48-50,58-66H,10-17,21-22,24H2,1-9H3,(H,67,68).

What are the key properties of 6-[[14b-formyl-9-hydroxy-11-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]-4,4,6a,6b,8a,11-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid?

6-[[14b-formyl-9-hydroxy-11-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]-4,4,6a,6b,8a,11-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid has a molecular weight of 1107.25 g/mol, XLogP of 2.11, 13 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[14b-formyl-9-hydroxy-11-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]-4,4,6a,6b,8a,11-hexamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl]oxy]-5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 162924595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).