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

C44H58F2N2O4 — CID 3430668

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

1-(1-adamantylmethyl)-1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-propan-2-ylurea (PubChem CID 3430668) has the molecular formula C44H58F2N2O4 and a molecular weight of 716.95 g/mol. Its IUPAC name is 1-(1-adamantylmethyl)-1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-(1-adamantylmethyl)-1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-propan-2-ylurea
• PubChem CID: 3430668
• Molecular Formula: C44H58F2N2O4
• Molecular Weight: 716.95 g/mol
• Exact Mass: 716.44
• IUPAC Name: 1-(1-adamantylmethyl)-1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-propan-2-ylurea
• SMILES: CC(C)NC(=O)N(CC12CC3CC(CC(C3)C1)C2)CC1(O)CCC2C34C=CC5(C=C3C(=O)c3ccc(F)c(F)c3)CC(O)CCC5(C)C4CCC21C
• InChI: InChI=1S/C44H58F2N2O4/c1-26(2)47-38(51)48(24-41-19-27-15-28(20-41)17-29(16-27)21-41)25-43(52)12-9-36-40(43,4)11-8-35-39(3)10-7-31(49)22-42(39)13-14-44(35,36)32(23-42)37(50)30-5-6-33(45)34(46)18-30/h5-6,13-14,18,23,26-29,31,35-36,49,52H,7-12,15-17,19-22,24-25H2,1-4H3,(H,47,51)
• InChIKey: XBJBGBGTXSHOMM-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 89.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.95
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 1-(1-adamantylmethyl)-1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-propan-2-ylurea (CID 3430668) is 1-(1-adamantylmethyl)-1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-propan-2-ylurea.

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

The canonical SMILES for 1-(1-adamantylmethyl)-1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-propan-2-ylurea is CC(C)NC(=O)N(CC12CC3CC(CC(C3)C1)C2)CC1(O)CCC2C34C=CC5(C=C3C(=O)c3ccc(F)c(F)c3)CC(O)CCC5(C)C4CCC21C.

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

The InChIKey is XBJBGBGTXSHOMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58F2N2O4/c1-26(2)47-38(51)48(24-41-19-27-15-28(20-41)17-29(16-27)21-41)25-43(52)12-9-36-40(43,4)11-8-35-39(3)10-7-31(49)22-42(39)13-14-44(35,36)32(23-42)37(50)30-5-6-33(45)34(46)18-30/h5-6,13-14,18,23,26-29,31,35-36,49,52H,7-12,15-17,19-22,24-25H2,1-4H3,(H,47,51).

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

1-(1-adamantylmethyl)-1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-propan-2-ylurea has a molecular weight of 716.95 g/mol, XLogP of 8.38, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-adamantylmethyl)-1-[[17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 3430668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).