[(3R,4R,6aR,6bS,8aR,11R,12S,14bS)-4-(2-formamidoethylcarbamoyl)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate

C35H54N2O5 — CID 90206275

About [(3R,4R,6aR,6bS,8aR,11R,12S,14bS)-4-(2-formamidoethylcarbamoyl)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate

[(3R,4R,6aR,6bS,8aR,11R,12S,14bS)-4-(2-formamidoethylcarbamoyl)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate (PubChem CID 90206275) has the molecular formula C35H54N2O5 and a molecular weight of 582.83 g/mol. Its IUPAC name is [(3R,4R,6aR,6bS,8aR,11R,12S,14bS)-4-(2-formamidoethylcarbamoyl)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,4R,6aR,6bS,8aR,11R,12S,14bS)-4-(2-formamidoethylcarbamoyl)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate
• PubChem CID: 90206275
• Molecular Formula: C35H54N2O5
• Molecular Weight: 582.83 g/mol
• Exact Mass: 582.40
• IUPAC Name: [(3R,4R,6aR,6bS,8aR,11R,12S,14bS)-4-(2-formamidoethylcarbamoyl)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1CC[C@@]2(C)C(CC[C@]3(C)C2C(=O)C=C2C4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)NCCNC=O
• InChI: InChI=1S/C35H54N2O5/c1-21-9-12-31(4)15-16-33(6)24(28(31)22(21)2)19-25(40)29-32(5)13-11-27(42-23(3)39)35(8,26(32)10-14-34(29,33)7)30(41)37-18-17-36-20-38/h19-22,26-29H,9-18H2,1-8H3,(H,36,38)(H,37,41)/t21-,22+,26?,27-,28?,29?,31-,32+,33-,34-,35-/m1/s1
• InChIKey: NIMUWALPSYTGBE-PBFJPQAASA-N
• XLogP: 5.62
• TPSA: 101.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.83
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4R,6aR,6bS,8aR,11R,12S,14bS)-4-(2-formamidoethylcarbamoyl)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate?

The IUPAC name of [(3R,4R,6aR,6bS,8aR,11R,12S,14bS)-4-(2-formamidoethylcarbamoyl)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate (CID 90206275) is [(3R,4R,6aR,6bS,8aR,11R,12S,14bS)-4-(2-formamidoethylcarbamoyl)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate.

What is the SMILES notation for [(3R,4R,6aR,6bS,8aR,11R,12S,14bS)-4-(2-formamidoethylcarbamoyl)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate?

The canonical SMILES for [(3R,4R,6aR,6bS,8aR,11R,12S,14bS)-4-(2-formamidoethylcarbamoyl)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate is CC(=O)O[C@@H]1CC[C@@]2(C)C(CC[C@]3(C)C2C(=O)C=C2C4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)NCCNC=O.

What is the InChIKey of [(3R,4R,6aR,6bS,8aR,11R,12S,14bS)-4-(2-formamidoethylcarbamoyl)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate?

The InChIKey is NIMUWALPSYTGBE-PBFJPQAASA-N. The full InChI is InChI=1S/C35H54N2O5/c1-21-9-12-31(4)15-16-33(6)24(28(31)22(21)2)19-25(40)29-32(5)13-11-27(42-23(3)39)35(8,26(32)10-14-34(29,33)7)30(41)37-18-17-36-20-38/h19-22,26-29H,9-18H2,1-8H3,(H,36,38)(H,37,41)/t21-,22+,26?,27-,28?,29?,31-,32+,33-,34-,35-/m1/s1.

What are the key properties of [(3R,4R,6aR,6bS,8aR,11R,12S,14bS)-4-(2-formamidoethylcarbamoyl)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate?

[(3R,4R,6aR,6bS,8aR,11R,12S,14bS)-4-(2-formamidoethylcarbamoyl)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate has a molecular weight of 582.83 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R,6aR,6bS,8aR,11R,12S,14bS)-4-(2-formamidoethylcarbamoyl)-4,6a,6b,8a,11,12,14b-heptamethyl-14-oxo-1,2,3,4a,5,6,7,8,9,10,11,12,12a,14a-tetradecahydropicen-3-yl] acetate is sourced from PubChem (CID 90206275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).