[(2R,3R,5R)-4,5-diacetyloxy-6-ethyl-3-methyloxan-2-yl] (4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

C42H66O9 — CID 118410241

About [(2R,3R,5R)-4,5-diacetyloxy-6-ethyl-3-methyloxan-2-yl] (4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

[(2R,3R,5R)-4,5-diacetyloxy-6-ethyl-3-methyloxan-2-yl] (4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (PubChem CID 118410241) has the molecular formula C42H66O9 and a molecular weight of 714.98 g/mol. Its IUPAC name is [(2R,3R,5R)-4,5-diacetyloxy-6-ethyl-3-methyloxan-2-yl] (4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

Molecular Properties

• Compound Name: [(2R,3R,5R)-4,5-diacetyloxy-6-ethyl-3-methyloxan-2-yl] (4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• PubChem CID: 118410241
• Molecular Formula: C42H66O9
• Molecular Weight: 714.98 g/mol
• Exact Mass: 714.47
• IUPAC Name: [(2R,3R,5R)-4,5-diacetyloxy-6-ethyl-3-methyloxan-2-yl] (4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES: CCC1O[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3O)[C@H](C)C(OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C42H66O9/c1-12-28-34(49-25(4)44)33(48-24(3)43)23(2)35(50-28)51-36(47)42-20-19-37(5,6)21-27(42)26-13-14-30-39(9)17-16-31(45)38(7,8)29(39)15-18-40(30,10)41(26,11)22-32(42)46/h13,23,27-35,45-46H,12,14-22H2,1-11H3/t23-,27+,28?,29+,30-,31+,32?,33?,34-,35-,39+,40-,41-,42-/m1/s1
• InChIKey: OJDYGBYRMCDPEI-OASGDDOUSA-N
• XLogP: 7.30
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.98
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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,3R,5R)-4,5-diacetyloxy-6-ethyl-3-methyloxan-2-yl] (4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate?

The IUPAC name of [(2R,3R,5R)-4,5-diacetyloxy-6-ethyl-3-methyloxan-2-yl] (4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate (CID 118410241) is [(2R,3R,5R)-4,5-diacetyloxy-6-ethyl-3-methyloxan-2-yl] (4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate.

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

The canonical SMILES for [(2R,3R,5R)-4,5-diacetyloxy-6-ethyl-3-methyloxan-2-yl] (4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is CCC1O[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]2(C)CC3O)[C@H](C)C(OC(C)=O)[C@@H]1OC(C)=O.

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

The InChIKey is OJDYGBYRMCDPEI-OASGDDOUSA-N. The full InChI is InChI=1S/C42H66O9/c1-12-28-34(49-25(4)44)33(48-24(3)43)23(2)35(50-28)51-36(47)42-20-19-37(5,6)21-27(42)26-13-14-30-39(9)17-16-31(45)38(7,8)29(39)15-18-40(30,10)41(26,11)22-32(42)46/h13,23,27-35,45-46H,12,14-22H2,1-11H3/t23-,27+,28?,29+,30-,31+,32?,33?,34-,35-,39+,40-,41-,42-/m1/s1.

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

[(2R,3R,5R)-4,5-diacetyloxy-6-ethyl-3-methyloxan-2-yl] (4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate has a molecular weight of 714.98 g/mol, XLogP of 7.30, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R)-4,5-diacetyloxy-6-ethyl-3-methyloxan-2-yl] (4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate is sourced from PubChem (CID 118410241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).