1-benzyl-1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-propan-2-ylurea

C41H52N2O5 — CID 6726472

About 1-benzyl-1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-propan-2-ylurea

1-benzyl-1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-propan-2-ylurea (PubChem CID 6726472) has the molecular formula C41H52N2O5 and a molecular weight of 652.88 g/mol. Its IUPAC name is 1-benzyl-1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-benzyl-1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-propan-2-ylurea
• PubChem CID: 6726472
• Molecular Formula: C41H52N2O5
• Molecular Weight: 652.88 g/mol
• Exact Mass: 652.39
• IUPAC Name: 1-benzyl-1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-propan-2-ylurea
• SMILES: COc1ccc(C(=O)C2=C[C@@]34C=C[C@@]25[C@@H]2CC[C@@](O)(CN(Cc6ccccc6)C(=O)NC(C)C)[C@@]2(C)CC[C@@H]5[C@@]3(C)CCC(O)C4)cc1
• InChI: InChI=1S/C41H52N2O5/c1-27(2)42-36(46)43(25-28-9-7-6-8-10-28)26-40(47)20-17-34-38(40,4)19-16-33-37(3)18-15-30(44)23-39(37)21-22-41(33,34)32(24-39)35(45)29-11-13-31(48-5)14-12-29/h6-14,21-22,24,27,30,33-34,44,47H,15-20,23,25-26H2,1-5H3,(H,42,46)/t30?,33-,34-,37-,38+,39+,40-,41-/m1/s1
• InChIKey: JRRMYLIZLJQSJN-QKDLHPIYSA-N
• XLogP: 7.09
• TPSA: 99.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.88
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-propan-2-ylurea?

The IUPAC name of 1-benzyl-1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-propan-2-ylurea (CID 6726472) is 1-benzyl-1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-propan-2-ylurea.

What is the SMILES notation for 1-benzyl-1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-propan-2-ylurea?

The canonical SMILES for 1-benzyl-1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-propan-2-ylurea is COc1ccc(C(=O)C2=C[C@@]34C=C[C@@]25[C@@H]2CC[C@@](O)(CN(Cc6ccccc6)C(=O)NC(C)C)[C@@]2(C)CC[C@@H]5[C@@]3(C)CCC(O)C4)cc1.

What is the InChIKey of 1-benzyl-1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-propan-2-ylurea?

The InChIKey is JRRMYLIZLJQSJN-QKDLHPIYSA-N. The full InChI is InChI=1S/C41H52N2O5/c1-27(2)42-36(46)43(25-28-9-7-6-8-10-28)26-40(47)20-17-34-38(40,4)19-16-33-37(3)18-15-30(44)23-39(37)21-22-41(33,34)32(24-39)35(45)29-11-13-31(48-5)14-12-29/h6-14,21-22,24,27,30,33-34,44,47H,15-20,23,25-26H2,1-5H3,(H,42,46)/t30?,33-,34-,37-,38+,39+,40-,41-/m1/s1.

What are the key properties of 1-benzyl-1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-propan-2-ylurea?

1-benzyl-1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-propan-2-ylurea has a molecular weight of 652.88 g/mol, XLogP of 7.09, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 6726472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).