4-hydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

C52H82O23 — CID 163103588

About 4-hydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

4-hydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid (PubChem CID 163103588) has the molecular formula C52H82O23 and a molecular weight of 1075.20 g/mol. Its IUPAC name is 4-hydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-hydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid
• PubChem CID: 163103588
• Molecular Formula: C52H82O23
• Molecular Weight: 1075.20 g/mol
• Exact Mass: 1074.52
• IUPAC Name: 4-hydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid
• SMILES: CC1(C)CC(C(=O)OC2OC(CO)C(O)C(O)C2O)C2CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(OC7OCC(O)C(O)C7O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1
• InChI: InChI=1S/C52H82O23/c1-48(2)15-22-21(23(16-48)43(67)75-46-37(63)34(60)33(59)27(17-53)70-46)9-13-51(5)24(22)7-8-29-49(3)12-11-30(50(4,20-54)28(49)10-14-52(29,51)6)71-47-40(73-45-36(62)32(58)26(56)19-69-45)38(64)39(41(74-47)42(65)66)72-44-35(61)31(57)25(55)18-68-44/h7,21-23,25-41,44-47,53-64H,8-20H2,1-6H3,(H,65,66)
• InChIKey: BUAUZVWHAWJEOO-UHFFFAOYSA-N
• XLogP: -1.84
• TPSA: 370.97 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.20
LogP ≤ 5	-1.84
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

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 4-hydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid?

The IUPAC name of 4-hydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid (CID 163103588) is 4-hydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid.

What is the SMILES notation for 4-hydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid?

The canonical SMILES for 4-hydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid is CC1(C)CC(C(=O)OC2OC(CO)C(O)C(O)C2O)C2CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(OC7OCC(O)C(O)C7O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1.

What is the InChIKey of 4-hydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid?

The InChIKey is BUAUZVWHAWJEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H82O23/c1-48(2)15-22-21(23(16-48)43(67)75-46-37(63)34(60)33(59)27(17-53)70-46)9-13-51(5)24(22)7-8-29-49(3)12-11-30(50(4,20-54)28(49)10-14-52(29,51)6)71-47-40(73-45-36(62)32(58)26(56)19-69-45)38(64)39(41(74-47)42(65)66)72-44-35(61)31(57)25(55)18-68-44/h7,21-23,25-41,44-47,53-64H,8-20H2,1-6H3,(H,65,66).

What are the key properties of 4-hydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid?

4-hydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid has a molecular weight of 1075.20 g/mol, XLogP of -1.84, 11 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-2,3,4a,5,6,7,8,8a,9,10,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy]-3,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid is sourced from PubChem (CID 163103588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).