trityl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4R,5R)-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]oxy-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

C68H78O9 — CID 24798828

About trityl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4R,5R)-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]oxy-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

trityl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4R,5R)-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]oxy-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 24798828) has the molecular formula C68H78O9 and a molecular weight of 1039.36 g/mol. Its IUPAC name is trityl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4R,5R)-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]oxy-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: trityl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4R,5R)-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]oxy-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: 24798828
• Molecular Formula: C68H78O9
• Molecular Weight: 1039.36 g/mol
• Exact Mass: 1038.56
• IUPAC Name: trityl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4R,5R)-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]oxy-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: CC1(C)CC[C@]2(C(=O)OC(c3ccccc3)(c3ccccc3)c3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](OC(=O)c7ccccc7)[C@H](OC(=O)c7ccccc7)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
• InChI: InChI=1S/C68H78O9/c1-62(2)39-41-67(61(72)77-68(47-27-17-10-18-28-47,48-29-19-11-20-30-48)49-31-21-12-22-32-49)42-40-65(6)50(51(67)43-62)33-34-54-64(5)37-36-55(63(3,4)53(64)35-38-66(54,65)7)75-60-56(69)57(76-59(71)46-25-15-9-16-26-46)52(44-73-60)74-58(70)45-23-13-8-14-24-45/h8-33,51-57,60,69H,34-44H2,1-7H3/t51-,52+,53-,54+,55-,56+,57-,60-,64-,65+,66+,67-/m0/s1
• InChIKey: DAVRCEJNYVSSNW-BZKBVRABSA-N
• XLogP: 13.88
• TPSA: 117.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1039.36
LogP ≤ 5	13.88
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'saponine_derivative', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trityl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4R,5R)-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]oxy-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 trityl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4R,5R)-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]oxy-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 24798828) is trityl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4R,5R)-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]oxy-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 trityl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4R,5R)-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]oxy-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 trityl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4R,5R)-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]oxy-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 CC1(C)CC[C@]2(C(=O)OC(c3ccccc3)(c3ccccc3)c3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](OC(=O)c7ccccc7)[C@H](OC(=O)c7ccccc7)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1.

What is the InChIKey of trityl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4R,5R)-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]oxy-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 DAVRCEJNYVSSNW-BZKBVRABSA-N. The full InChI is InChI=1S/C68H78O9/c1-62(2)39-41-67(61(72)77-68(47-27-17-10-18-28-47,48-29-19-11-20-30-48)49-31-21-12-22-32-49)42-40-65(6)50(51(67)43-62)33-34-54-64(5)37-36-55(63(3,4)53(64)35-38-66(54,65)7)75-60-56(69)57(76-59(71)46-25-15-9-16-26-46)52(44-73-60)74-58(70)45-23-13-8-14-24-45/h8-33,51-57,60,69H,34-44H2,1-7H3/t51-,52+,53-,54+,55-,56+,57-,60-,64-,65+,66+,67-/m0/s1.

What are the key properties of trityl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4R,5R)-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]oxy-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?

trityl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4R,5R)-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]oxy-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 1039.36 g/mol, XLogP of 13.88, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for trityl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4R,5R)-4,5-dibenzoyloxy-3-hydroxyoxan-2-yl]oxy-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 24798828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).