1-(1-adamantylmethyl)-1-[[17-(cyclohexanecarbonyl)-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

C44H66N2O4 — CID 4151573

IUPAC1-(1-adamantylmethyl)-1-[[17-(cyclohexanecarbonyl)-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
SMILESCC(C)NC(=O)N(CC12CC3CC(CC(C3)C1)C2)CC1(O)CCC2C34C=CC5(C=C3C(=O)C3CCCCC3)CC(O)CCC5(C)C4CCC21C
InChIInChI=1S/C44H66N2O4/c1-28(2)45-38(49)46(26-41-21-29-18-30(22-41)20-31(19-29)23-41)27-43(50)15-12-36-40(43,4)14-11-35-39(3)13-10-33(47)24-42(39)16-17-44(35,36)34(25-42)37(48)32-8-6-5-7-9-32/h16-17,25,28-33,35-36,47,50H,5-15,18-24,26-27H2,1-4H3,(H,45,49)
InChIKeyWFZCKLUPZPWWGK-UHFFFAOYSA-N
MW687.02 g/mol
LogP8.36
Rot. Bonds7

About 1-(1-adamantylmethyl)-1-[[17-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-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 4151573) has the molecular formula C44H66N2O4 and a molecular weight of 687.02 g/mol. Its IUPAC name is 1-(1-adamantylmethyl)-1-[[17-(cyclohexanecarbonyl)-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 Name1-(1-adamantylmethyl)-1-[[17-(cyclohexanecarbonyl)-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 CID4151573
Molecular FormulaC44H66N2O4
Molecular Weight687.02 g/mol
Exact Mass686.50
IUPAC Name1-(1-adamantylmethyl)-1-[[17-(cyclohexanecarbonyl)-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
SMILESCC(C)NC(=O)N(CC12CC3CC(CC(C3)C1)C2)CC1(O)CCC2C34C=CC5(C=C3C(=O)C3CCCCC3)CC(O)CCC5(C)C4CCC21C
InChIInChI=1S/C44H66N2O4/c1-28(2)45-38(49)46(26-41-21-29-18-30(22-41)20-31(19-29)23-41)27-43(50)15-12-36-40(43,4)14-11-35-39(3)13-10-33(47)24-42(39)16-17-44(35,36)34(25-42)37(48)32-8-6-5-7-9-32/h16-17,25,28-33,35-36,47,50H,5-15,18-24,26-27H2,1-4H3,(H,45,49)
InChIKeyWFZCKLUPZPWWGK-UHFFFAOYSA-N
XLogP8.36
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.02
LogP ≤ 58.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-(1-adamantylmethyl)-1-[[17-(cyclohexanecarbonyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantylmethyl)-1-[[17-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-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 4151573) is 1-(1-adamantylmethyl)-1-[[17-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-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)C3CCCCC3)CC(O)CCC5(C)C4CCC21C.
What is the InChIKey of 1-(1-adamantylmethyl)-1-[[17-(cyclohexanecarbonyl)-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 WFZCKLUPZPWWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H66N2O4/c1-28(2)45-38(49)46(26-41-21-29-18-30(22-41)20-31(19-29)23-41)27-43(50)15-12-36-40(43,4)14-11-35-39(3)13-10-33(47)24-42(39)16-17-44(35,36)34(25-42)37(48)32-8-6-5-7-9-32/h16-17,25,28-33,35-36,47,50H,5-15,18-24,26-27H2,1-4H3,(H,45,49).
What are the key properties of 1-(1-adamantylmethyl)-1-[[17-(cyclohexanecarbonyl)-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-(cyclohexanecarbonyl)-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 687.02 g/mol, XLogP of 8.36, 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-(cyclohexanecarbonyl)-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 4151573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).