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

C48H58N2O6 — CID 6726624

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

1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea (PubChem CID 6726624) has the molecular formula C48H58N2O6 and a molecular weight of 759.00 g/mol. Its IUPAC name is 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea
• PubChem CID: 6726624
• Molecular Formula: C48H58N2O6
• Molecular Weight: 759.00 g/mol
• Exact Mass: 758.43
• IUPAC Name: 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea
• SMILES: COc1ccc(CN(C[C@]2(O)CC[C@H]3[C@]45C=C[C@@]6(C=C4C(=O)c4ccc(-c7ccccc7)cc4)CC(O)CC[C@]6(C)[C@H]5CC[C@@]32C)C(=O)NC(C)C)c(OC)c1
• InChI: InChI=1S/C48H58N2O6/c1-31(2)49-43(53)50(29-35-16-17-37(55-5)26-39(35)56-6)30-47(54)23-20-41-45(47,4)22-19-40-44(3)21-18-36(51)27-46(44)24-25-48(40,41)38(28-46)42(52)34-14-12-33(13-15-34)32-10-8-7-9-11-32/h7-17,24-26,28,31,36,40-41,51,54H,18-23,27,29-30H2,1-6H3,(H,49,53)/t36?,40-,41-,44-,45+,46+,47-,48-/m1/s1
• InChIKey: CCAJGZOEQIGGTC-WUOVIDCESA-N
• XLogP: 8.76
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.00
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea?

The IUPAC name of 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea (CID 6726624) is 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea.

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

The canonical SMILES for 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea is COc1ccc(CN(C[C@]2(O)CC[C@H]3[C@]45C=C[C@@]6(C=C4C(=O)c4ccc(-c7ccccc7)cc4)CC(O)CC[C@]6(C)[C@H]5CC[C@@]32C)C(=O)NC(C)C)c(OC)c1.

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

The InChIKey is CCAJGZOEQIGGTC-WUOVIDCESA-N. The full InChI is InChI=1S/C48H58N2O6/c1-31(2)49-43(53)50(29-35-16-17-37(55-5)26-39(35)56-6)30-47(54)23-20-41-45(47,4)22-19-40-44(3)21-18-36(51)27-46(44)24-25-48(40,41)38(28-46)42(52)34-14-12-33(13-15-34)32-10-8-7-9-11-32/h7-17,24-26,28,31,36,40-41,51,54H,18-23,27,29-30H2,1-6H3,(H,49,53)/t36?,40-,41-,44-,45+,46+,47-,48-/m1/s1.

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

1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea has a molecular weight of 759.00 g/mol, XLogP of 8.76, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-propan-2-ylurea is sourced from PubChem (CID 6726624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).