2-[(4aR,6aR,6aS,6bR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(3-phenylpropanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetic acid

C45H63N3O6 — CID 54767598

About 2-[(4aR,6aR,6aS,6bR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(3-phenylpropanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetic acid

2-[(4aR,6aR,6aS,6bR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(3-phenylpropanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetic acid (PubChem CID 54767598) has the molecular formula C45H63N3O6 and a molecular weight of 742.01 g/mol. Its IUPAC name is 2-[(4aR,6aR,6aS,6bR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(3-phenylpropanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(4aR,6aR,6aS,6bR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(3-phenylpropanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetic acid
• PubChem CID: 54767598
• Molecular Formula: C45H63N3O6
• Molecular Weight: 742.01 g/mol
• Exact Mass: 741.47
• IUPAC Name: 2-[(4aR,6aR,6aS,6bR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(3-phenylpropanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetic acid
• SMILES: CC1(C)CC[C@]2(CC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)Cn6cc(COC(=O)CCc7ccccc7)nn6)C(C)(C)C5CC[C@]43C)[C@H]2C1
• InChI: InChI=1S/C45H63N3O6/c1-40(2)21-23-45(26-37(49)50)24-22-43(6)32(33(45)25-40)14-15-35-42(5)19-18-36(41(3,4)34(42)17-20-44(35,43)7)54-39(52)28-48-27-31(46-47-48)29-53-38(51)16-13-30-11-9-8-10-12-30/h8-12,14,27,33-36H,13,15-26,28-29H2,1-7H3,(H,49,50)/t33-,34?,35-,36+,42+,43-,44-,45-/m1/s1
• InChIKey: KVSCHCUILSMBFE-GDSKMXMOSA-N
• XLogP: 9.14
• TPSA: 120.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.01
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,6aR,6aS,6bR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(3-phenylpropanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetic acid?

The IUPAC name of 2-[(4aR,6aR,6aS,6bR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(3-phenylpropanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetic acid (CID 54767598) is 2-[(4aR,6aR,6aS,6bR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(3-phenylpropanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetic acid.

What is the SMILES notation for 2-[(4aR,6aR,6aS,6bR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(3-phenylpropanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetic acid?

The canonical SMILES for 2-[(4aR,6aR,6aS,6bR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(3-phenylpropanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetic acid is CC1(C)CC[C@]2(CC(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)Cn6cc(COC(=O)CCc7ccccc7)nn6)C(C)(C)C5CC[C@]43C)[C@H]2C1.

What is the InChIKey of 2-[(4aR,6aR,6aS,6bR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(3-phenylpropanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetic acid?

The InChIKey is KVSCHCUILSMBFE-GDSKMXMOSA-N. The full InChI is InChI=1S/C45H63N3O6/c1-40(2)21-23-45(26-37(49)50)24-22-43(6)32(33(45)25-40)14-15-35-42(5)19-18-36(41(3,4)34(42)17-20-44(35,43)7)54-39(52)28-48-27-31(46-47-48)29-53-38(51)16-13-30-11-9-8-10-12-30/h8-12,14,27,33-36H,13,15-26,28-29H2,1-7H3,(H,49,50)/t33-,34?,35-,36+,42+,43-,44-,45-/m1/s1.

What are the key properties of 2-[(4aR,6aR,6aS,6bR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(3-phenylpropanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetic acid?

2-[(4aR,6aR,6aS,6bR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(3-phenylpropanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetic acid has a molecular weight of 742.01 g/mol, XLogP of 9.14, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4aR,6aR,6aS,6bR,10S,12aR,14bS)-2,2,6a,6b,9,9,12a-heptamethyl-10-[2-[4-(3-phenylpropanoyloxymethyl)triazol-1-yl]acetyl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]acetic acid is sourced from PubChem (CID 54767598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).