methyl 10-acetyloxy-9-(acetyloxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-12-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate

C41H64O11 — CID 56674223

About methyl 10-acetyloxy-9-(acetyloxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-12-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate

methyl 10-acetyloxy-9-(acetyloxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-12-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate (PubChem CID 56674223) has the molecular formula C41H64O11 and a molecular weight of 732.95 g/mol. Its IUPAC name is methyl 10-acetyloxy-9-(acetyloxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-12-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 10-acetyloxy-9-(acetyloxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-12-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate
• PubChem CID: 56674223
• Molecular Formula: C41H64O11
• Molecular Weight: 732.95 g/mol
• Exact Mass: 732.44
• IUPAC Name: methyl 10-acetyloxy-9-(acetyloxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-12-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate
• SMILES: COC(=O)C1(C)CCC2(C)CCC3(C)C(=CCC4C5(C)C(OC6OC(C)C(O)C(O)C6O)CC(OC(C)=O)C(C)(COC(C)=O)C5CCC43C)C2C1
• InChI: InChI=1S/C41H64O11/c1-22-31(44)32(45)33(46)34(50-22)52-30-19-29(51-24(3)43)38(6,21-49-23(2)42)27-13-14-40(8)28(41(27,30)9)12-11-25-26-20-37(5,35(47)48-10)16-15-36(26,4)17-18-39(25,40)7/h11,22,26-34,44-46H,12-21H2,1-10H3
• InChIKey: LGADBFMTBLRZEN-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 158.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.95
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 10-acetyloxy-9-(acetyloxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-12-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate?

The IUPAC name of methyl 10-acetyloxy-9-(acetyloxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-12-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate (CID 56674223) is methyl 10-acetyloxy-9-(acetyloxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-12-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate.

What is the SMILES notation for methyl 10-acetyloxy-9-(acetyloxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-12-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate?

The canonical SMILES for methyl 10-acetyloxy-9-(acetyloxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-12-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate is COC(=O)C1(C)CCC2(C)CCC3(C)C(=CCC4C5(C)C(OC6OC(C)C(O)C(O)C6O)CC(OC(C)=O)C(C)(COC(C)=O)C5CCC43C)C2C1.

What is the InChIKey of methyl 10-acetyloxy-9-(acetyloxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-12-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate?

The InChIKey is LGADBFMTBLRZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H64O11/c1-22-31(44)32(45)33(46)34(50-22)52-30-19-29(51-24(3)43)38(6,21-49-23(2)42)27-13-14-40(8)28(41(27,30)9)12-11-25-26-20-37(5,35(47)48-10)16-15-36(26,4)17-18-39(25,40)7/h11,22,26-34,44-46H,12-21H2,1-10H3.

What are the key properties of methyl 10-acetyloxy-9-(acetyloxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-12-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate?

methyl 10-acetyloxy-9-(acetyloxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-12-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate has a molecular weight of 732.95 g/mol, XLogP of 5.26, 6 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 10-acetyloxy-9-(acetyloxymethyl)-2,4a,6a,6b,9,12a-hexamethyl-12-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylate is sourced from PubChem (CID 56674223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).