10-[5-acetyloxy-3-[4-(4,5-diacetyloxy-3-hydroxyoxan-2-yl)oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

C52H80O19 — CID 74429248

About 10-[5-acetyloxy-3-[4-(4,5-diacetyloxy-3-hydroxyoxan-2-yl)oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

10-[5-acetyloxy-3-[4-(4,5-diacetyloxy-3-hydroxyoxan-2-yl)oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (PubChem CID 74429248) has the molecular formula C52H80O19 and a molecular weight of 1009.19 g/mol. Its IUPAC name is 10-[5-acetyloxy-3-[4-(4,5-diacetyloxy-3-hydroxyoxan-2-yl)oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

Molecular Properties

• Compound Name: 10-[5-acetyloxy-3-[4-(4,5-diacetyloxy-3-hydroxyoxan-2-yl)oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• PubChem CID: 74429248
• Molecular Formula: C52H80O19
• Molecular Weight: 1009.19 g/mol
• Exact Mass: 1008.53
• IUPAC Name: 10-[5-acetyloxy-3-[4-(4,5-diacetyloxy-3-hydroxyoxan-2-yl)oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES: CC(=O)OC1COC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)O)CCC34C)C2(C)CO)C(OC2OC(C)C(O)C(OC3OCC(OC(C)=O)C(OC(C)=O)C3O)C2O)C1O
• InChI: InChI=1S/C52H80O19/c1-25-36(57)41(70-43-38(59)40(68-28(4)56)32(23-63-43)67-27(3)55)39(60)44(65-25)71-42-37(58)31(66-26(2)54)22-64-45(42)69-35-14-15-48(7)33(49(35,8)24-53)13-16-51(10)34(48)12-11-29-30-21-47(5,6)17-19-52(30,46(61)62)20-18-50(29,51)9/h11,25,30-45,53,57-60H,12-24H2,1-10H3,(H,61,62)
• InChIKey: CPJOOPOJUSLHJP-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 272.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.19
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 10-[5-acetyloxy-3-[4-(4,5-diacetyloxy-3-hydroxyoxan-2-yl)oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The IUPAC name of 10-[5-acetyloxy-3-[4-(4,5-diacetyloxy-3-hydroxyoxan-2-yl)oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid (CID 74429248) is 10-[5-acetyloxy-3-[4-(4,5-diacetyloxy-3-hydroxyoxan-2-yl)oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid.

What is the SMILES notation for 10-[5-acetyloxy-3-[4-(4,5-diacetyloxy-3-hydroxyoxan-2-yl)oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The canonical SMILES for 10-[5-acetyloxy-3-[4-(4,5-diacetyloxy-3-hydroxyoxan-2-yl)oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is CC(=O)OC1COC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)O)CCC34C)C2(C)CO)C(OC2OC(C)C(O)C(OC3OCC(OC(C)=O)C(OC(C)=O)C3O)C2O)C1O.

What is the InChIKey of 10-[5-acetyloxy-3-[4-(4,5-diacetyloxy-3-hydroxyoxan-2-yl)oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

The InChIKey is CPJOOPOJUSLHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H80O19/c1-25-36(57)41(70-43-38(59)40(68-28(4)56)32(23-63-43)67-27(3)55)39(60)44(65-25)71-42-37(58)31(66-26(2)54)22-64-45(42)69-35-14-15-48(7)33(49(35,8)24-53)13-16-51(10)34(48)12-11-29-30-21-47(5,6)17-19-52(30,46(61)62)20-18-50(29,51)9/h11,25,30-45,53,57-60H,12-24H2,1-10H3,(H,61,62).

What are the key properties of 10-[5-acetyloxy-3-[4-(4,5-diacetyloxy-3-hydroxyoxan-2-yl)oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid?

10-[5-acetyloxy-3-[4-(4,5-diacetyloxy-3-hydroxyoxan-2-yl)oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid has a molecular weight of 1009.19 g/mol, XLogP of 3.70, 11 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[5-acetyloxy-3-[4-(4,5-diacetyloxy-3-hydroxyoxan-2-yl)oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4-hydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid is sourced from PubChem (CID 74429248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).