1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-propylurea

C38H48N2O6 — CID 6725728

About 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-propylurea

1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-propylurea (PubChem CID 6725728) has the molecular formula C38H48N2O6 and a molecular weight of 628.81 g/mol. Its IUPAC name is 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-propylurea.

Molecular Properties

• Compound Name: 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-propylurea
• PubChem CID: 6725728
• Molecular Formula: C38H48N2O6
• Molecular Weight: 628.81 g/mol
• Exact Mass: 628.35
• IUPAC Name: 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-propylurea
• SMILES: CCCN(C[C@]1(O)CC[C@H]2[C@]34C=C[C@@]5(C=C3C(=O)c3ccco3)CC(O)CC[C@]5(C)[C@H]4CC[C@@]21C)C(=O)Nc1ccc(OC)cc1
• InChI: InChI=1S/C38H48N2O6/c1-5-20-40(33(43)39-25-8-10-27(45-4)11-9-25)24-37(44)17-14-31-35(37,3)16-13-30-34(2)15-12-26(41)22-36(34)18-19-38(30,31)28(23-36)32(42)29-7-6-21-46-29/h6-11,18-19,21,23,26,30-31,41,44H,5,12-17,20,22,24H2,1-4H3,(H,39,43)/t26?,30-,31-,34-,35+,36+,37-,38-/m1/s1
• InChIKey: YKTCOSQCWWVAME-UCXCIYPASA-N
• XLogP: 7.01
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.81
LogP ≤ 5	7.01
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)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-propylurea?

The IUPAC name of 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-propylurea (CID 6725728) is 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-propylurea.

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

The canonical SMILES for 1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-propylurea is CCCN(C[C@]1(O)CC[C@H]2[C@]34C=C[C@@]5(C=C3C(=O)c3ccco3)CC(O)CC[C@]5(C)[C@H]4CC[C@@]21C)C(=O)Nc1ccc(OC)cc1.

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

The InChIKey is YKTCOSQCWWVAME-UCXCIYPASA-N. The full InChI is InChI=1S/C38H48N2O6/c1-5-20-40(33(43)39-25-8-10-27(45-4)11-9-25)24-37(44)17-14-31-35(37,3)16-13-30-34(2)15-12-26(41)22-36(34)18-19-38(30,31)28(23-36)32(42)29-7-6-21-46-29/h6-11,18-19,21,23,26,30-31,41,44H,5,12-17,20,22,24H2,1-4H3,(H,39,43)/t26?,30-,31-,34-,35+,36+,37-,38-/m1/s1.

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

1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-propylurea has a molecular weight of 628.81 g/mol, XLogP of 7.01, 8 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)-17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-propylurea is sourced from PubChem (CID 6725728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).