[(3R,4S,5R,6R)-6-[4-[[[(4aR,5R,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-carbonyl]amino]methyl]triazol-1-yl]-4,5-diacetyloxyoxan-3-yl] acetate

C44H66N4O10 — CID 71681811

About [(3R,4S,5R,6R)-6-[4-[[[(4aR,5R,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-carbonyl]amino]methyl]triazol-1-yl]-4,5-diacetyloxyoxan-3-yl] acetate

[(3R,4S,5R,6R)-6-[4-[[[(4aR,5R,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-carbonyl]amino]methyl]triazol-1-yl]-4,5-diacetyloxyoxan-3-yl] acetate (PubChem CID 71681811) has the molecular formula C44H66N4O10 and a molecular weight of 811.03 g/mol. Its IUPAC name is [(3R,4S,5R,6R)-6-[4-[[[(4aR,5R,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-carbonyl]amino]methyl]triazol-1-yl]-4,5-diacetyloxyoxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,4S,5R,6R)-6-[4-[[[(4aR,5R,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-carbonyl]amino]methyl]triazol-1-yl]-4,5-diacetyloxyoxan-3-yl] acetate
• PubChem CID: 71681811
• Molecular Formula: C44H66N4O10
• Molecular Weight: 811.03 g/mol
• Exact Mass: 810.48
• IUPAC Name: [(3R,4S,5R,6R)-6-[4-[[[(4aR,5R,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-carbonyl]amino]methyl]triazol-1-yl]-4,5-diacetyloxyoxan-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1cc(CNC(=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)C[C@H]3O)nn1
• InChI: InChI=1S/C44H66N4O10/c1-24(49)56-30-23-55-37(36(58-26(3)51)35(30)57-25(2)50)48-22-27(46-47-48)21-45-38(54)44-18-17-39(4,5)19-29(44)28-11-12-32-41(8)15-14-33(52)40(6,7)31(41)13-16-42(32,9)43(28,10)20-34(44)53/h11,22,29-37,52-53H,12-21,23H2,1-10H3,(H,45,54)/t29-,30+,31-,32+,33-,34+,35-,36+,37+,41-,42+,43+,44+/m0/s1
• InChIKey: FYTJXNXOZNMVIL-LHUNLGCESA-N
• XLogP: 5.35
• TPSA: 188.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	811.03
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 [(3R,4S,5R,6R)-6-[4-[[[(4aR,5R,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-carbonyl]amino]methyl]triazol-1-yl]-4,5-diacetyloxyoxan-3-yl] acetate?

The IUPAC name of [(3R,4S,5R,6R)-6-[4-[[[(4aR,5R,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-carbonyl]amino]methyl]triazol-1-yl]-4,5-diacetyloxyoxan-3-yl] acetate (CID 71681811) is [(3R,4S,5R,6R)-6-[4-[[[(4aR,5R,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-carbonyl]amino]methyl]triazol-1-yl]-4,5-diacetyloxyoxan-3-yl] acetate.

What is the SMILES notation for [(3R,4S,5R,6R)-6-[4-[[[(4aR,5R,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-carbonyl]amino]methyl]triazol-1-yl]-4,5-diacetyloxyoxan-3-yl] acetate?

The canonical SMILES for [(3R,4S,5R,6R)-6-[4-[[[(4aR,5R,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-carbonyl]amino]methyl]triazol-1-yl]-4,5-diacetyloxyoxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1cc(CNC(=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)C[C@H]3O)nn1.

What is the InChIKey of [(3R,4S,5R,6R)-6-[4-[[[(4aR,5R,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-carbonyl]amino]methyl]triazol-1-yl]-4,5-diacetyloxyoxan-3-yl] acetate?

The InChIKey is FYTJXNXOZNMVIL-LHUNLGCESA-N. The full InChI is InChI=1S/C44H66N4O10/c1-24(49)56-30-23-55-37(36(58-26(3)51)35(30)57-25(2)50)48-22-27(46-47-48)21-45-38(54)44-18-17-39(4,5)19-29(44)28-11-12-32-41(8)15-14-33(52)40(6,7)31(41)13-16-42(32,9)43(28,10)20-34(44)53/h11,22,29-37,52-53H,12-21,23H2,1-10H3,(H,45,54)/t29-,30+,31-,32+,33-,34+,35-,36+,37+,41-,42+,43+,44+/m0/s1.

What are the key properties of [(3R,4S,5R,6R)-6-[4-[[[(4aR,5R,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-carbonyl]amino]methyl]triazol-1-yl]-4,5-diacetyloxyoxan-3-yl] acetate?

[(3R,4S,5R,6R)-6-[4-[[[(4aR,5R,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-carbonyl]amino]methyl]triazol-1-yl]-4,5-diacetyloxyoxan-3-yl] acetate has a molecular weight of 811.03 g/mol, XLogP of 5.35, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5R,6R)-6-[4-[[[(4aR,5R,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-carbonyl]amino]methyl]triazol-1-yl]-4,5-diacetyloxyoxan-3-yl] acetate is sourced from PubChem (CID 71681811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).