2,3,4,5-tetrahydroxypentyl 5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate

C41H66O14 — CID 73157294

About 2,3,4,5-tetrahydroxypentyl 5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate

2,3,4,5-tetrahydroxypentyl 5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate (PubChem CID 73157294) has the molecular formula C41H66O14 and a molecular weight of 782.96 g/mol. Its IUPAC name is 2,3,4,5-tetrahydroxypentyl 5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate.

Molecular Properties

• Compound Name: 2,3,4,5-tetrahydroxypentyl 5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate
• PubChem CID: 73157294
• Molecular Formula: C41H66O14
• Molecular Weight: 782.96 g/mol
• Exact Mass: 782.45
• IUPAC Name: 2,3,4,5-tetrahydroxypentyl 5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate
• SMILES: CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC3=C5CC(C)(C(=O)OCC(O)C(O)C(O)CO)CCC5(CO)C(O)CC34C)C2(C)CO)C(O)C(O)C1O
• InChI: InChI=1S/C41H66O14/c1-21-30(48)32(50)33(51)34(54-21)55-29-10-11-37(3)26(38(29,4)19-43)9-12-39(5)27(37)8-7-22-23-15-36(2,35(52)53-18-25(46)31(49)24(45)17-42)13-14-41(23,20-44)28(47)16-40(22,39)6/h7-8,21,24-34,42-51H,9-20H2,1-6H3
• InChIKey: AZYMBMMJXFSRCY-UHFFFAOYSA-N
• XLogP: 0.45
• TPSA: 247.06 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.96
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetrahydroxypentyl 5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate?

The IUPAC name of 2,3,4,5-tetrahydroxypentyl 5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate (CID 73157294) is 2,3,4,5-tetrahydroxypentyl 5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate.

What is the SMILES notation for 2,3,4,5-tetrahydroxypentyl 5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate?

The canonical SMILES for 2,3,4,5-tetrahydroxypentyl 5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate is CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC3=C5CC(C)(C(=O)OCC(O)C(O)C(O)CO)CCC5(CO)C(O)CC34C)C2(C)CO)C(O)C(O)C1O.

What is the InChIKey of 2,3,4,5-tetrahydroxypentyl 5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate?

The InChIKey is AZYMBMMJXFSRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H66O14/c1-21-30(48)32(50)33(51)34(54-21)55-29-10-11-37(3)26(38(29,4)19-43)9-12-39(5)27(37)8-7-22-23-15-36(2,35(52)53-18-25(46)31(49)24(45)17-42)13-14-41(23,20-44)28(47)16-40(22,39)6/h7-8,21,24-34,42-51H,9-20H2,1-6H3.

What are the key properties of 2,3,4,5-tetrahydroxypentyl 5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate?

2,3,4,5-tetrahydroxypentyl 5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate has a molecular weight of 782.96 g/mol, XLogP of 0.45, 10 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,5-tetrahydroxypentyl 5-hydroxy-4a,9-bis(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-10-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12-dodecahydropicene-2-carboxylate is sourced from PubChem (CID 73157294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).