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

C50H72O17 — CID 163058373

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

[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (1S,6aS,6bR,9R,10S,12aR)-1,10-diacetyloxy-9-(acetyloxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 163058373) has the molecular formula C50H72O17 and a molecular weight of 945.11 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (1S,6aS,6bR,9R,10S,12aR)-1,10-diacetyloxy-9-(acetyloxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (1S,6aS,6bR,9R,10S,12aR)-1,10-diacetyloxy-9-(acetyloxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 163058373
• Molecular Formula: C50H72O17
• Molecular Weight: 945.11 g/mol
• Exact Mass: 944.48
• IUPAC Name: [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (1S,6aS,6bR,9R,10S,12aR)-1,10-diacetyloxy-9-(acetyloxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: CC(=O)OC[C@@H]1O[C@H](OC(=O)C23CCC(C)[C@](C)(OC(C)=O)C2C2=CCC4[C@@]5(C)CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)C5CC[C@@]4(C)[C@]2(C)CC3)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C50H72O17/c1-26-16-21-50(44(58)66-43-41(64-32(7)56)40(63-31(6)55)39(62-30(5)54)35(65-43)24-59-27(2)51)23-22-47(11)34(42(50)49(26,13)67-33(8)57)14-15-37-45(9)19-18-38(61-29(4)53)46(10,25-60-28(3)52)36(45)17-20-48(37,47)12/h14,26,35-43H,15-25H2,1-13H3/t26?,35-,36?,37?,38-,39-,40+,41-,42?,43+,45-,46-,47+,48+,49-,50?/m0/s1
• InChIKey: LVUUGMVLOMGGGH-FSDADMMXSA-N
• XLogP: 6.43
• TPSA: 219.63 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.11
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

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

The IUPAC name of [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (1S,6aS,6bR,9R,10S,12aR)-1,10-diacetyloxy-9-(acetyloxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 163058373) is [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (1S,6aS,6bR,9R,10S,12aR)-1,10-diacetyloxy-9-(acetyloxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

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

The canonical SMILES for [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (1S,6aS,6bR,9R,10S,12aR)-1,10-diacetyloxy-9-(acetyloxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is CC(=O)OC[C@@H]1O[C@H](OC(=O)C23CCC(C)[C@](C)(OC(C)=O)C2C2=CCC4[C@@]5(C)CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)C5CC[C@@]4(C)[C@]2(C)CC3)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

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

The InChIKey is LVUUGMVLOMGGGH-FSDADMMXSA-N. The full InChI is InChI=1S/C50H72O17/c1-26-16-21-50(44(58)66-43-41(64-32(7)56)40(63-31(6)55)39(62-30(5)54)35(65-43)24-59-27(2)51)23-22-47(11)34(42(50)49(26,13)67-33(8)57)14-15-37-45(9)19-18-38(61-29(4)53)46(10,25-60-28(3)52)36(45)17-20-48(37,47)12/h14,26,35-43H,15-25H2,1-13H3/t26?,35-,36?,37?,38-,39-,40+,41-,42?,43+,45-,46-,47+,48+,49-,50?/m0/s1.

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

[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (1S,6aS,6bR,9R,10S,12aR)-1,10-diacetyloxy-9-(acetyloxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 945.11 g/mol, XLogP of 6.43, 11 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (1S,6aS,6bR,9R,10S,12aR)-1,10-diacetyloxy-9-(acetyloxymethyl)-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 163058373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).