benzyl(prop-2-enyl)carbamic acid;methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

C32H39N3O5 — CID 69231611

About benzyl(prop-2-enyl)carbamic acid;methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

benzyl(prop-2-enyl)carbamic acid;methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate (PubChem CID 69231611) has the molecular formula C32H39N3O5 and a molecular weight of 545.68 g/mol. Its IUPAC name is benzyl(prop-2-enyl)carbamic acid;methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate.

Molecular Properties

• Compound Name: benzyl(prop-2-enyl)carbamic acid;methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
• PubChem CID: 69231611
• Molecular Formula: C32H39N3O5
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.29
• IUPAC Name: benzyl(prop-2-enyl)carbamic acid;methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
• SMILES: C=CCN(Cc1ccccc1)C(=O)O.COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
• InChI: InChI=1S/C21H26N2O3.C11H13NO2/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24;1-2-8-12(11(13)14)9-10-6-4-3-5-7-10/h2-5,12,15,17-19,22,24H,6-11H2,1H3;2-7H,1,8-9H2,(H,13,14)/t12-,15-,17-,18-,19+;/m0./s1
• InChIKey: KDBLSTHBVKJNFZ-VJDCAHTMSA-N
• XLogP: 5.00
• TPSA: 106.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl(prop-2-enyl)carbamic acid;methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate?

The IUPAC name of benzyl(prop-2-enyl)carbamic acid;methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate (CID 69231611) is benzyl(prop-2-enyl)carbamic acid;methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate.

What is the SMILES notation for benzyl(prop-2-enyl)carbamic acid;methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate?

The canonical SMILES for benzyl(prop-2-enyl)carbamic acid;methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate is C=CCN(Cc1ccccc1)C(=O)O.COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O.

What is the InChIKey of benzyl(prop-2-enyl)carbamic acid;methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate?

The InChIKey is KDBLSTHBVKJNFZ-VJDCAHTMSA-N. The full InChI is InChI=1S/C21H26N2O3.C11H13NO2/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24;1-2-8-12(11(13)14)9-10-6-4-3-5-7-10/h2-5,12,15,17-19,22,24H,6-11H2,1H3;2-7H,1,8-9H2,(H,13,14)/t12-,15-,17-,18-,19+;/m0./s1.

What are the key properties of benzyl(prop-2-enyl)carbamic acid;methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate?

benzyl(prop-2-enyl)carbamic acid;methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate has a molecular weight of 545.68 g/mol, XLogP of 5.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl(prop-2-enyl)carbamic acid;methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate is sourced from PubChem (CID 69231611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).