1-(1-adamantylmethyl)-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-phenylurea

C45H56N2O5 — CID 6726049

About 1-(1-adamantylmethyl)-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-phenylurea

1-(1-adamantylmethyl)-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-phenylurea (PubChem CID 6726049) has the molecular formula C45H56N2O5 and a molecular weight of 704.95 g/mol. Its IUPAC name is 1-(1-adamantylmethyl)-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-phenylurea.

Molecular Properties

• Compound Name: 1-(1-adamantylmethyl)-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-phenylurea
• PubChem CID: 6726049
• Molecular Formula: C45H56N2O5
• Molecular Weight: 704.95 g/mol
• Exact Mass: 704.42
• IUPAC Name: 1-(1-adamantylmethyl)-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-phenylurea
• SMILES: C[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4ccco4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN(CC12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccccc1
• InChI: InChI=1S/C45H56N2O5/c1-40-13-10-33(48)25-43(40)16-17-45(34(26-43)38(49)35-9-6-18-52-35)36(40)11-14-41(2)37(45)12-15-44(41,51)28-47(39(50)46-32-7-4-3-5-8-32)27-42-22-29-19-30(23-42)21-31(20-29)24-42/h3-9,16-18,26,29-31,33,36-37,48,51H,10-15,19-25,27-28H2,1-2H3,(H,46,50)/t29?,30?,31?,33?,36-,37-,40-,41+,42?,43+,44-,45-/m1/s1
• InChIKey: MGVSBRZWDJTIIL-SIMSJPTESA-N
• XLogP: 8.80
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.95
LogP ≤ 5	8.80
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-(1-adamantylmethyl)-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-phenylurea?

The IUPAC name of 1-(1-adamantylmethyl)-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-phenylurea (CID 6726049) is 1-(1-adamantylmethyl)-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-phenylurea.

What is the SMILES notation for 1-(1-adamantylmethyl)-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-phenylurea?

The canonical SMILES for 1-(1-adamantylmethyl)-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-phenylurea is C[C@]12CC[C@H]3[C@]4(C=C[C@@]5(C=C4C(=O)c4ccco4)CC(O)CC[C@]35C)[C@@H]1CC[C@@]2(O)CN(CC12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccccc1.

What is the InChIKey of 1-(1-adamantylmethyl)-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-phenylurea?

The InChIKey is MGVSBRZWDJTIIL-SIMSJPTESA-N. The full InChI is InChI=1S/C45H56N2O5/c1-40-13-10-33(48)25-43(40)16-17-45(34(26-43)38(49)35-9-6-18-52-35)36(40)11-14-41(2)37(45)12-15-44(41,51)28-47(39(50)46-32-7-4-3-5-8-32)27-42-22-29-19-30(23-42)21-31(20-29)24-42/h3-9,16-18,26,29-31,33,36-37,48,51H,10-15,19-25,27-28H2,1-2H3,(H,46,50)/t29?,30?,31?,33?,36-,37-,40-,41+,42?,43+,44-,45-/m1/s1.

What are the key properties of 1-(1-adamantylmethyl)-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-phenylurea?

1-(1-adamantylmethyl)-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-phenylurea has a molecular weight of 704.95 g/mol, XLogP of 8.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantylmethyl)-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-phenylurea is sourced from PubChem (CID 6726049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).