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-(2-thiophen-2-ylethyl)urea

C41H48N2O6S — CID 6727065

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-(2-thiophen-2-ylethyl)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-(2-thiophen-2-ylethyl)urea (PubChem CID 6727065) has the molecular formula C41H48N2O6S and a molecular weight of 696.91 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-(2-thiophen-2-ylethyl)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-(2-thiophen-2-ylethyl)urea
• PubChem CID: 6727065
• Molecular Formula: C41H48N2O6S
• Molecular Weight: 696.91 g/mol
• Exact Mass: 696.32
• 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-(2-thiophen-2-ylethyl)urea
• SMILES: COc1ccc(NC(=O)N(CCc2cccs2)C[C@]2(O)CC[C@H]3[C@]45C=C[C@@]6(C=C4C(=O)c4ccco4)CC(O)CC[C@]6(C)[C@H]5CC[C@@]32C)cc1
• InChI: InChI=1S/C41H48N2O6S/c1-37-16-12-28(44)24-39(37)19-20-41(31(25-39)35(45)32-7-4-22-49-32)33(37)13-17-38(2)34(41)14-18-40(38,47)26-43(21-15-30-6-5-23-50-30)36(46)42-27-8-10-29(48-3)11-9-27/h4-11,19-20,22-23,25,28,33-34,44,47H,12-18,21,24,26H2,1-3H3,(H,42,46)/t28?,33-,34-,37-,38+,39+,40-,41-/m1/s1
• InChIKey: UWJUNHNPDCIZAW-GGPSAHAESA-N
• XLogP: 7.90
• TPSA: 112.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.91
LogP ≤ 5	7.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(2-thiophen-2-ylethyl)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-(2-thiophen-2-ylethyl)urea (CID 6727065) 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-(2-thiophen-2-ylethyl)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-(2-thiophen-2-ylethyl)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-(2-thiophen-2-ylethyl)urea is COc1ccc(NC(=O)N(CCc2cccs2)C[C@]2(O)CC[C@H]3[C@]45C=C[C@@]6(C=C4C(=O)c4ccco4)CC(O)CC[C@]6(C)[C@H]5CC[C@@]32C)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-(2-thiophen-2-ylethyl)urea?

The InChIKey is UWJUNHNPDCIZAW-GGPSAHAESA-N. The full InChI is InChI=1S/C41H48N2O6S/c1-37-16-12-28(44)24-39(37)19-20-41(31(25-39)35(45)32-7-4-22-49-32)33(37)13-17-38(2)34(41)14-18-40(38,47)26-43(21-15-30-6-5-23-50-30)36(46)42-27-8-10-29(48-3)11-9-27/h4-11,19-20,22-23,25,28,33-34,44,47H,12-18,21,24,26H2,1-3H3,(H,42,46)/t28?,33-,34-,37-,38+,39+,40-,41-/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-(2-thiophen-2-ylethyl)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-(2-thiophen-2-ylethyl)urea has a molecular weight of 696.91 g/mol, XLogP of 7.90, 9 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-(2-thiophen-2-ylethyl)urea is sourced from PubChem (CID 6727065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).