[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 10,11-diacetyloxy-9-(acetyloxymethyl)-1,8-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C50H72O19 — CID 163066736

About [3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 10,11-diacetyloxy-9-(acetyloxymethyl)-1,8-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 10,11-diacetyloxy-9-(acetyloxymethyl)-1,8-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 163066736) has the molecular formula C50H72O19 and a molecular weight of 977.11 g/mol. Its IUPAC name is [3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 10,11-diacetyloxy-9-(acetyloxymethyl)-1,8-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: [3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 10,11-diacetyloxy-9-(acetyloxymethyl)-1,8-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 163066736
• Molecular Formula: C50H72O19
• Molecular Weight: 977.11 g/mol
• Exact Mass: 976.47
• IUPAC Name: [3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 10,11-diacetyloxy-9-(acetyloxymethyl)-1,8-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: CC(=O)OCC1OC(OC(=O)C23CCC(C)(C)C(O)C2C2=CCC4C5(C)CC(OC(C)=O)C(OC(C)=O)C(C)(COC(C)=O)C5C(O)CC4(C)C2(C)CC3)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
• InChI: InChI=1S/C50H72O19/c1-24(51)61-22-34-37(64-27(4)54)38(65-28(5)55)39(66-29(6)56)43(68-34)69-44(60)50-18-16-45(8,9)41(59)36(50)31-14-15-35-46(10)21-33(63-26(3)53)42(67-30(7)57)47(11,23-62-25(2)52)40(46)32(58)20-49(35,13)48(31,12)17-19-50/h14,32-43,58-59H,15-23H2,1-13H3
• InChIKey: BEIBVPGQOUUNAH-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 260.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.11
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

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 [3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 10,11-diacetyloxy-9-(acetyloxymethyl)-1,8-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The IUPAC name of [3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 10,11-diacetyloxy-9-(acetyloxymethyl)-1,8-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 163066736) is [3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 10,11-diacetyloxy-9-(acetyloxymethyl)-1,8-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

What is the SMILES notation for [3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 10,11-diacetyloxy-9-(acetyloxymethyl)-1,8-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The canonical SMILES for [3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 10,11-diacetyloxy-9-(acetyloxymethyl)-1,8-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is CC(=O)OCC1OC(OC(=O)C23CCC(C)(C)C(O)C2C2=CCC4C5(C)CC(OC(C)=O)C(OC(C)=O)C(C)(COC(C)=O)C5C(O)CC4(C)C2(C)CC3)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.

What is the InChIKey of [3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 10,11-diacetyloxy-9-(acetyloxymethyl)-1,8-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The InChIKey is BEIBVPGQOUUNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H72O19/c1-24(51)61-22-34-37(64-27(4)54)38(65-28(5)55)39(66-29(6)56)43(68-34)69-44(60)50-18-16-45(8,9)41(59)36(50)31-14-15-35-46(10)21-33(63-26(3)53)42(67-30(7)57)47(11,23-62-25(2)52)40(46)32(58)20-49(35,13)48(31,12)17-19-50/h14,32-43,58-59H,15-23H2,1-13H3.

What are the key properties of [3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 10,11-diacetyloxy-9-(acetyloxymethyl)-1,8-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 10,11-diacetyloxy-9-(acetyloxymethyl)-1,8-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 977.11 g/mol, XLogP of 4.37, 11 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 10,11-diacetyloxy-9-(acetyloxymethyl)-1,8-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 163066736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).