1-(1-adamantylmethyl)-1-[[(1R,2S,5S,6S,9R,10R,15R)-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-(4-methoxyphenyl)urea

C48H66N2O5 — CID 6726024

IUPAC1-(1-adamantylmethyl)-1-[[(1R,2S,5S,6S,9R,10R,15R)-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-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)N(CC23CC4CC(CC(C4)C2)C3)C[C@]2(O)CC[C@H]3[C@]45C=C[C@@]6(C=C4C(=O)C4CCCCC4)CC(O)CC[C@]6(C)[C@H]5CC[C@@]32C)cc1
InChIInChI=1S/C48H66N2O5/c1-43-16-13-36(51)27-46(43)19-20-48(38(28-46)41(52)34-7-5-4-6-8-34)39(43)14-17-44(2)40(48)15-18-47(44,54)30-50(42(53)49-35-9-11-37(55-3)12-10-35)29-45-24-31-21-32(25-45)23-33(22-31)26-45/h9-12,19-20,28,31-34,36,39-40,51,54H,4-8,13-18,21-27,29-30H2,1-3H3,(H,49,53)/t31?,32?,33?,36?,39-,40-,43-,44+,45?,46+,47-,48-/m1/s1
InChIKeyJFNMYFQILXKBHF-PQQJFPLUSA-N
MW751.06 g/mol
LogP9.49
Rot. Bonds8

About 1-(1-adamantylmethyl)-1-[[(1R,2S,5S,6S,9R,10R,15R)-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-(4-methoxyphenyl)urea

1-(1-adamantylmethyl)-1-[[(1R,2S,5S,6S,9R,10R,15R)-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-(4-methoxyphenyl)urea (PubChem CID 6726024) has the molecular formula C48H66N2O5 and a molecular weight of 751.06 g/mol. Its IUPAC name is 1-(1-adamantylmethyl)-1-[[(1R,2S,5S,6S,9R,10R,15R)-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-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-(1-adamantylmethyl)-1-[[(1R,2S,5S,6S,9R,10R,15R)-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-(4-methoxyphenyl)urea
PubChem CID6726024
Molecular FormulaC48H66N2O5
Molecular Weight751.06 g/mol
Exact Mass750.50
IUPAC Name1-(1-adamantylmethyl)-1-[[(1R,2S,5S,6S,9R,10R,15R)-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-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)N(CC23CC4CC(CC(C4)C2)C3)C[C@]2(O)CC[C@H]3[C@]45C=C[C@@]6(C=C4C(=O)C4CCCCC4)CC(O)CC[C@]6(C)[C@H]5CC[C@@]32C)cc1
InChIInChI=1S/C48H66N2O5/c1-43-16-13-36(51)27-46(43)19-20-48(38(28-46)41(52)34-7-5-4-6-8-34)39(43)14-17-44(2)40(48)15-18-47(44,54)30-50(42(53)49-35-9-11-37(55-3)12-10-35)29-45-24-31-21-32(25-45)23-33(22-31)26-45/h9-12,19-20,28,31-34,36,39-40,51,54H,4-8,13-18,21-27,29-30H2,1-3H3,(H,49,53)/t31?,32?,33?,36?,39-,40-,43-,44+,45?,46+,47-,48-/m1/s1
InChIKeyJFNMYFQILXKBHF-PQQJFPLUSA-N
XLogP9.49
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.06
LogP ≤ 59.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(1-adamantylmethyl)-1-[[(1R,2S,5S,6S,9R,10R,15R)-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-(4-methoxyphenyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantylmethyl)-1-[[(1R,2S,5S,6S,9R,10R,15R)-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-(4-methoxyphenyl)urea?
The IUPAC name of 1-(1-adamantylmethyl)-1-[[(1R,2S,5S,6S,9R,10R,15R)-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-(4-methoxyphenyl)urea (CID 6726024) is 1-(1-adamantylmethyl)-1-[[(1R,2S,5S,6S,9R,10R,15R)-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-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-(1-adamantylmethyl)-1-[[(1R,2S,5S,6S,9R,10R,15R)-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-(4-methoxyphenyl)urea?
The canonical SMILES for 1-(1-adamantylmethyl)-1-[[(1R,2S,5S,6S,9R,10R,15R)-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-(4-methoxyphenyl)urea is COc1ccc(NC(=O)N(CC23CC4CC(CC(C4)C2)C3)C[C@]2(O)CC[C@H]3[C@]45C=C[C@@]6(C=C4C(=O)C4CCCCC4)CC(O)CC[C@]6(C)[C@H]5CC[C@@]32C)cc1.
What is the InChIKey of 1-(1-adamantylmethyl)-1-[[(1R,2S,5S,6S,9R,10R,15R)-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-(4-methoxyphenyl)urea?
The InChIKey is JFNMYFQILXKBHF-PQQJFPLUSA-N. The full InChI is InChI=1S/C48H66N2O5/c1-43-16-13-36(51)27-46(43)19-20-48(38(28-46)41(52)34-7-5-4-6-8-34)39(43)14-17-44(2)40(48)15-18-47(44,54)30-50(42(53)49-35-9-11-37(55-3)12-10-35)29-45-24-31-21-32(25-45)23-33(22-31)26-45/h9-12,19-20,28,31-34,36,39-40,51,54H,4-8,13-18,21-27,29-30H2,1-3H3,(H,49,53)/t31?,32?,33?,36?,39-,40-,43-,44+,45?,46+,47-,48-/m1/s1.
What are the key properties of 1-(1-adamantylmethyl)-1-[[(1R,2S,5S,6S,9R,10R,15R)-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-(4-methoxyphenyl)urea?
1-(1-adamantylmethyl)-1-[[(1R,2S,5S,6S,9R,10R,15R)-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-(4-methoxyphenyl)urea has a molecular weight of 751.06 g/mol, XLogP of 9.49, 8 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-(cyclohexanecarbonyl)-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)urea is sourced from PubChem (CID 6726024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).