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-(3-methoxypropyl)urea

C39H50N2O7 — CID 6725875

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-(3-methoxypropyl)urea

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-(3-methoxypropyl)urea (PubChem CID 6725875) has the molecular formula C39H50N2O7 and a molecular weight of 658.84 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-(3-methoxypropyl)urea.

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-(3-methoxypropyl)urea
• PubChem CID: 6725875
• Molecular Formula: C39H50N2O7
• Molecular Weight: 658.84 g/mol
• Exact Mass: 658.36
• 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-(3-methoxypropyl)urea
• SMILES: COCCCN(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/C39H50N2O7/c1-35-15-12-27(42)23-37(35)18-19-39(29(24-37)33(43)30-7-5-22-48-30)31(35)13-16-36(2)32(39)14-17-38(36,45)25-41(20-6-21-46-3)34(44)40-26-8-10-28(47-4)11-9-26/h5,7-11,18-19,22,24,27,31-32,42,45H,6,12-17,20-21,23,25H2,1-4H3,(H,40,44)/t27?,31-,32-,35-,36+,37+,38-,39-/m1/s1
• InChIKey: UCUJQBVCZYDWJN-IZUFPOTJSA-N
• XLogP: 6.63
• TPSA: 121.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.84
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-methoxypropyl)urea?

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-(3-methoxypropyl)urea (CID 6725875) 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-(3-methoxypropyl)urea.

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-(3-methoxypropyl)urea?

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-(3-methoxypropyl)urea is COCCCN(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-(3-methoxypropyl)urea?

The InChIKey is UCUJQBVCZYDWJN-IZUFPOTJSA-N. The full InChI is InChI=1S/C39H50N2O7/c1-35-15-12-27(42)23-37(35)18-19-39(29(24-37)33(43)30-7-5-22-48-30)31(35)13-16-36(2)32(39)14-17-38(36,45)25-41(20-6-21-46-3)34(44)40-26-8-10-28(47-4)11-9-26/h5,7-11,18-19,22,24,27,31-32,42,45H,6,12-17,20-21,23,25H2,1-4H3,(H,40,44)/t27?,31-,32-,35-,36+,37+,38-,39-/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-(3-methoxypropyl)urea?

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-(3-methoxypropyl)urea has a molecular weight of 658.84 g/mol, XLogP of 6.63, 10 rotatable bonds, 3 hydrogen bond donors, and 7 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-(3-methoxypropyl)urea is sourced from PubChem (CID 6725875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).