1-[[(1R,2S,5S,6S,9R,10R,15R)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-[(1R)-1-phenylethyl]urea

C48H62N2O4 — CID 6726196

About 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-[(1R)-1-phenylethyl]urea

1-[[(1R,2S,5S,6S,9R,10R,15R)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-[(1R)-1-phenylethyl]urea (PubChem CID 6726196) has the molecular formula C48H62N2O4 and a molecular weight of 731.03 g/mol. Its IUPAC name is 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-[(1R)-1-phenylethyl]urea.

Molecular Properties

• Compound Name: 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-[(1R)-1-phenylethyl]urea
• PubChem CID: 6726196
• Molecular Formula: C48H62N2O4
• Molecular Weight: 731.03 g/mol
• Exact Mass: 730.47
• IUPAC Name: 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-[(1R)-1-phenylethyl]urea
• SMILES: C[C@@H](NC(=O)N(C[C@@H]1CC[C@H]2C[C@@H]1C2(C)C)C[C@]1(O)CC[C@H]2[C@]34C=C[C@@]5(C=C3C(=O)c3ccccc3)CC(O)CC[C@]5(C)[C@H]4CC[C@@]21C)c1ccccc1
• InChI: InChI=1S/C48H62N2O4/c1-31(32-12-8-6-9-13-32)49-42(53)50(29-34-16-17-35-26-37(34)43(35,2)3)30-47(54)23-20-40-45(47,5)22-19-39-44(4)21-18-36(51)27-46(44)24-25-48(39,40)38(28-46)41(52)33-14-10-7-11-15-33/h6-15,24-25,28,31,34-37,39-40,51,54H,16-23,26-27,29-30H2,1-5H3,(H,49,53)/t31-,34+,35+,36?,37+,39-,40-,44-,45+,46+,47-,48-/m1/s1
• InChIKey: LDGDHKCIUIEJQT-FSQZNFAISA-N
• XLogP: 9.31
• TPSA: 89.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.03
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-[(1R)-1-phenylethyl]urea?

The IUPAC name of 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-[(1R)-1-phenylethyl]urea (CID 6726196) is 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-[(1R)-1-phenylethyl]urea.

What is the SMILES notation for 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-[(1R)-1-phenylethyl]urea?

The canonical SMILES for 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-[(1R)-1-phenylethyl]urea is C[C@@H](NC(=O)N(C[C@@H]1CC[C@H]2C[C@@H]1C2(C)C)C[C@]1(O)CC[C@H]2[C@]34C=C[C@@]5(C=C3C(=O)c3ccccc3)CC(O)CC[C@]5(C)[C@H]4CC[C@@]21C)c1ccccc1.

What is the InChIKey of 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-[(1R)-1-phenylethyl]urea?

The InChIKey is LDGDHKCIUIEJQT-FSQZNFAISA-N. The full InChI is InChI=1S/C48H62N2O4/c1-31(32-12-8-6-9-13-32)49-42(53)50(29-34-16-17-35-26-37(34)43(35,2)3)30-47(54)23-20-40-45(47,5)22-19-39-44(4)21-18-36(51)27-46(44)24-25-48(39,40)38(28-46)41(52)33-14-10-7-11-15-33/h6-15,24-25,28,31,34-37,39-40,51,54H,16-23,26-27,29-30H2,1-5H3,(H,49,53)/t31-,34+,35+,36?,37+,39-,40-,44-,45+,46+,47-,48-/m1/s1.

What are the key properties of 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-[(1R)-1-phenylethyl]urea?

1-[[(1R,2S,5S,6S,9R,10R,15R)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-[(1R)-1-phenylethyl]urea has a molecular weight of 731.03 g/mol, XLogP of 9.31, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-[(1R)-1-phenylethyl]urea is sourced from PubChem (CID 6726196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).