6-[[10-(3,5-diacetyloxy-4-hydroxy-6-methyloxan-2-yl)oxy-9-hydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid

C51H80O21 — CID 85166281

About 6-[[10-(3,5-diacetyloxy-4-hydroxy-6-methyloxan-2-yl)oxy-9-hydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid

6-[[10-(3,5-diacetyloxy-4-hydroxy-6-methyloxan-2-yl)oxy-9-hydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid (PubChem CID 85166281) has the molecular formula C51H80O21 and a molecular weight of 1029.18 g/mol. Its IUPAC name is 6-[[10-(3,5-diacetyloxy-4-hydroxy-6-methyloxan-2-yl)oxy-9-hydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[10-(3,5-diacetyloxy-4-hydroxy-6-methyloxan-2-yl)oxy-9-hydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
• PubChem CID: 85166281
• Molecular Formula: C51H80O21
• Molecular Weight: 1029.18 g/mol
• Exact Mass: 1028.52
• IUPAC Name: 6-[[10-(3,5-diacetyloxy-4-hydroxy-6-methyloxan-2-yl)oxy-9-hydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
• SMILES: CC(=O)OC1C(C)OC(OC2C(O)C3(C)CCC4(C)C(=CCC5C6(C)CCC(OC7OC(C(=O)O)C(O)C(O)C7OC7OCC(O)C(O)C7O)C(C)(CO)C6CCC54C)C3CC2(C)CO)C(OC(C)=O)C1O
• InChI: InChI=1S/C51H80O21/c1-22-36(67-23(2)54)35(61)39(68-24(3)55)44(66-22)72-41-40(62)47(5)16-17-50(8)25(26(47)18-46(41,4)20-52)10-11-29-48(6)14-13-30(49(7,21-53)28(48)12-15-51(29,50)9)69-45-38(33(59)32(58)37(70-45)42(63)64)71-43-34(60)31(57)27(56)19-65-43/h10,22,26-41,43-45,52-53,56-62H,11-21H2,1-9H3,(H,63,64)
• InChIKey: NNKZZSCQIGHSDP-UHFFFAOYSA-N
• XLogP: 0.43
• TPSA: 327.35 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.18
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

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 6-[[10-(3,5-diacetyloxy-4-hydroxy-6-methyloxan-2-yl)oxy-9-hydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid?

The IUPAC name of 6-[[10-(3,5-diacetyloxy-4-hydroxy-6-methyloxan-2-yl)oxy-9-hydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid (CID 85166281) is 6-[[10-(3,5-diacetyloxy-4-hydroxy-6-methyloxan-2-yl)oxy-9-hydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid.

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

The canonical SMILES for 6-[[10-(3,5-diacetyloxy-4-hydroxy-6-methyloxan-2-yl)oxy-9-hydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid is CC(=O)OC1C(C)OC(OC2C(O)C3(C)CCC4(C)C(=CCC5C6(C)CCC(OC7OC(C(=O)O)C(O)C(O)C7OC7OCC(O)C(O)C7O)C(C)(CO)C6CCC54C)C3CC2(C)CO)C(OC(C)=O)C1O.

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

The InChIKey is NNKZZSCQIGHSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H80O21/c1-22-36(67-23(2)54)35(61)39(68-24(3)55)44(66-22)72-41-40(62)47(5)16-17-50(8)25(26(47)18-46(41,4)20-52)10-11-29-48(6)14-13-30(49(7,21-53)28(48)12-15-51(29,50)9)69-45-38(33(59)32(58)37(70-45)42(63)64)71-43-34(60)31(57)27(56)19-65-43/h10,22,26-41,43-45,52-53,56-62H,11-21H2,1-9H3,(H,63,64).

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

6-[[10-(3,5-diacetyloxy-4-hydroxy-6-methyloxan-2-yl)oxy-9-hydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid has a molecular weight of 1029.18 g/mol, XLogP of 0.43, 11 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[10-(3,5-diacetyloxy-4-hydroxy-6-methyloxan-2-yl)oxy-9-hydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid is sourced from PubChem (CID 85166281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).