3-[2-(2H-tetrazol-5-yl)anilino]propyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate

C40H59N5O3 — CID 155514481

About 3-[2-(2H-tetrazol-5-yl)anilino]propyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate

3-[2-(2H-tetrazol-5-yl)anilino]propyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate (PubChem CID 155514481) has the molecular formula C40H59N5O3 and a molecular weight of 657.94 g/mol. Its IUPAC name is 3-[2-(2H-tetrazol-5-yl)anilino]propyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate.

Molecular Properties

• Compound Name: 3-[2-(2H-tetrazol-5-yl)anilino]propyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
• PubChem CID: 155514481
• Molecular Formula: C40H59N5O3
• Molecular Weight: 657.94 g/mol
• Exact Mass: 657.46
• IUPAC Name: 3-[2-(2H-tetrazol-5-yl)anilino]propyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
• SMILES: C[C@H]1[C@H](C)CC[C@]2(C(=O)OCCCNc3ccccc3-c3nn[nH]n3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
• InChI: InChI=1S/C40H59N5O3/c1-25-15-20-40(35(47)48-24-10-23-41-29-12-9-8-11-27(29)34-42-44-45-43-34)22-21-38(6)28(33(40)26(25)2)13-14-31-37(5)18-17-32(46)36(3,4)30(37)16-19-39(31,38)7/h8-9,11-13,25-26,30-33,41,46H,10,14-24H2,1-7H3,(H,42,43,44,45)/t25-,26+,30+,31-,32+,33+,37+,38-,39-,40+/m1/s1
• InChIKey: WEHXQHQRYBKWBW-QNEVLQDUSA-N
• XLogP: 8.23
• TPSA: 113.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.94
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2H-tetrazol-5-yl)anilino]propyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?

The IUPAC name of 3-[2-(2H-tetrazol-5-yl)anilino]propyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate (CID 155514481) is 3-[2-(2H-tetrazol-5-yl)anilino]propyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate.

What is the SMILES notation for 3-[2-(2H-tetrazol-5-yl)anilino]propyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?

The canonical SMILES for 3-[2-(2H-tetrazol-5-yl)anilino]propyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate is C[C@H]1[C@H](C)CC[C@]2(C(=O)OCCCNc3ccccc3-c3nn[nH]n3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12.

What is the InChIKey of 3-[2-(2H-tetrazol-5-yl)anilino]propyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?

The InChIKey is WEHXQHQRYBKWBW-QNEVLQDUSA-N. The full InChI is InChI=1S/C40H59N5O3/c1-25-15-20-40(35(47)48-24-10-23-41-29-12-9-8-11-27(29)34-42-44-45-43-34)22-21-38(6)28(33(40)26(25)2)13-14-31-37(5)18-17-32(46)36(3,4)30(37)16-19-39(31,38)7/h8-9,11-13,25-26,30-33,41,46H,10,14-24H2,1-7H3,(H,42,43,44,45)/t25-,26+,30+,31-,32+,33+,37+,38-,39-,40+/m1/s1.

What are the key properties of 3-[2-(2H-tetrazol-5-yl)anilino]propyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate?

3-[2-(2H-tetrazol-5-yl)anilino]propyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate has a molecular weight of 657.94 g/mol, XLogP of 8.23, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2H-tetrazol-5-yl)anilino]propyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate is sourced from PubChem (CID 155514481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).