1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-(naphthalen-1-ylmethyl)urea

C54H56N2O5 — CID 6726915

IUPAC1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-(naphthalen-1-ylmethyl)urea
SMILESCOc1ccc(NC(=O)N(Cc2cccc3ccccc23)C[C@]2(O)CC[C@H]3[C@]45C=C[C@@]6(C=C4C(=O)c4ccccc4-c4ccccc4)CC(O)CC[C@]6(C)[C@H]5CC[C@@]32C)cc1
InChIInChI=1S/C54H56N2O5/c1-50-27-24-40(57)32-52(50)30-31-54(45(33-52)48(58)44-19-10-9-18-43(44)37-12-5-4-6-13-37)46(50)25-28-51(2)47(54)26-29-53(51,60)35-56(49(59)55-39-20-22-41(61-3)23-21-39)34-38-16-11-15-36-14-7-8-17-42(36)38/h4-23,30-31,33,40,46-47,57,60H,24-29,32,34-35H2,1-3H3,(H,55,59)/t40?,46-,47-,50-,51+,52+,53-,54-/m1/s1
InChIKeyHQXCVNVDCUBYFD-QPDPDBHLSA-N
MW813.05 g/mol
LogP11.02
Rot. Bonds9

About 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-(naphthalen-1-ylmethyl)urea

1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-(naphthalen-1-ylmethyl)urea (PubChem CID 6726915) has the molecular formula C54H56N2O5 and a molecular weight of 813.05 g/mol. Its IUPAC name is 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-(naphthalen-1-ylmethyl)urea.

Molecular Properties

Compound Name1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-(naphthalen-1-ylmethyl)urea
PubChem CID6726915
Molecular FormulaC54H56N2O5
Molecular Weight813.05 g/mol
Exact Mass812.42
IUPAC Name1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-(naphthalen-1-ylmethyl)urea
SMILESCOc1ccc(NC(=O)N(Cc2cccc3ccccc23)C[C@]2(O)CC[C@H]3[C@]45C=C[C@@]6(C=C4C(=O)c4ccccc4-c4ccccc4)CC(O)CC[C@]6(C)[C@H]5CC[C@@]32C)cc1
InChIInChI=1S/C54H56N2O5/c1-50-27-24-40(57)32-52(50)30-31-54(45(33-52)48(58)44-19-10-9-18-43(44)37-12-5-4-6-13-37)46(50)25-28-51(2)47(54)26-29-53(51,60)35-56(49(59)55-39-20-22-41(61-3)23-21-39)34-38-16-11-15-36-14-7-8-17-42(36)38/h4-23,30-31,33,40,46-47,57,60H,24-29,32,34-35H2,1-3H3,(H,55,59)/t40?,46-,47-,50-,51+,52+,53-,54-/m1/s1
InChIKeyHQXCVNVDCUBYFD-QPDPDBHLSA-N
XLogP11.02
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.05
LogP ≤ 511.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-(naphthalen-1-ylmethyl)urea with MolForge

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Related Compounds

1-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea
CID 4293107
1-[[5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-(oxolan-2-ylmethyl)urea
CID 5235718
1-[[(1R,2S,5S,6S,9R,10R,15R)-17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(naphthalen-1-ylmethyl)-3-phenylurea
CID 6726927
1-benzyl-1-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)urea
CID 5096088
1-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(naphthalen-1-ylmethyl)-3-phenylurea
CID 4294014
1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-phenylurea
CID 6726635
1-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-phenyl-1-propylurea
CID 4050131
1-benzyl-1-[[(1R,2S,5S,6S,9R,10R,15R)-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-(4-methoxyphenyl)urea
CID 6726456
1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-propan-2-yl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
CID 6726780
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]-1-[(2,4-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)urea
CID 4293099
[(1R,2S,5S,6S,9R,10R,15R)-5-[[[(2S)-2,3-dihydroxypropyl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(2-phenylphenyl)methanone
CID 6667556
(1S,4R)-N-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-4,7,7-trimethyl-N-(naphthalen-1-ylmethyl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6667544

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-(naphthalen-1-ylmethyl)urea?
The IUPAC name of 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-(naphthalen-1-ylmethyl)urea (CID 6726915) is 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-(naphthalen-1-ylmethyl)urea.
What is the SMILES notation for 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-(naphthalen-1-ylmethyl)urea?
The canonical SMILES for 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-(naphthalen-1-ylmethyl)urea is COc1ccc(NC(=O)N(Cc2cccc3ccccc23)C[C@]2(O)CC[C@H]3[C@]45C=C[C@@]6(C=C4C(=O)c4ccccc4-c4ccccc4)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)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-(naphthalen-1-ylmethyl)urea?
The InChIKey is HQXCVNVDCUBYFD-QPDPDBHLSA-N. The full InChI is InChI=1S/C54H56N2O5/c1-50-27-24-40(57)32-52(50)30-31-54(45(33-52)48(58)44-19-10-9-18-43(44)37-12-5-4-6-13-37)46(50)25-28-51(2)47(54)26-29-53(51,60)35-56(49(59)55-39-20-22-41(61-3)23-21-39)34-38-16-11-15-36-14-7-8-17-42(36)38/h4-23,30-31,33,40,46-47,57,60H,24-29,32,34-35H2,1-3H3,(H,55,59)/t40?,46-,47-,50-,51+,52+,53-,54-/m1/s1.
What are the key properties of 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-(naphthalen-1-ylmethyl)urea?
1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-(naphthalen-1-ylmethyl)urea has a molecular weight of 813.05 g/mol, XLogP of 11.02, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(4-methoxyphenyl)-1-(naphthalen-1-ylmethyl)urea is sourced from PubChem (CID 6726915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).