1-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(naphthalen-1-ylmethyl)-3-(1-phenylethyl)urea

C48H54N2O4S — CID 4094585

IUPAC1-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(naphthalen-1-ylmethyl)-3-(1-phenylethyl)urea
SMILESCC1=CCCC2(C)C(CCC2(O)CN(Cc2cccc3ccccc23)C(=O)NC(C)c2ccccc2)c2ccc(cc2C(=O)c2ccc(C)s2)CC(O)CC1
InChIInChI=1S/C48H54N2O4S/c1-32-12-11-26-47(4)43(41-23-21-35(28-39(51)22-19-32)29-42(41)45(52)44-24-20-33(2)55-44)25-27-48(47,54)31-50(46(53)49-34(3)36-13-6-5-7-14-36)30-38-17-10-16-37-15-8-9-18-40(37)38/h5-10,12-18,20-21,23-24,29,34,39,43,51,54H,11,19,22,25-28,30-31H2,1-4H3,(H,49,53)
InChIKeyZSSUDSGJXIPFEH-UHFFFAOYSA-N
MW755.04 g/mol
LogP10.45
Rot. Bonds8

About 1-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(naphthalen-1-ylmethyl)-3-(1-phenylethyl)urea

1-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(naphthalen-1-ylmethyl)-3-(1-phenylethyl)urea (PubChem CID 4094585) has the molecular formula C48H54N2O4S and a molecular weight of 755.04 g/mol. Its IUPAC name is 1-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(naphthalen-1-ylmethyl)-3-(1-phenylethyl)urea.

Molecular Properties

Compound Name1-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(naphthalen-1-ylmethyl)-3-(1-phenylethyl)urea
PubChem CID4094585
Molecular FormulaC48H54N2O4S
Molecular Weight755.04 g/mol
Exact Mass754.38
IUPAC Name1-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(naphthalen-1-ylmethyl)-3-(1-phenylethyl)urea
SMILESCC1=CCCC2(C)C(CCC2(O)CN(Cc2cccc3ccccc23)C(=O)NC(C)c2ccccc2)c2ccc(cc2C(=O)c2ccc(C)s2)CC(O)CC1
InChIInChI=1S/C48H54N2O4S/c1-32-12-11-26-47(4)43(41-23-21-35(28-39(51)22-19-32)29-42(41)45(52)44-24-20-33(2)55-44)25-27-48(47,54)31-50(46(53)49-34(3)36-13-6-5-7-14-36)30-38-17-10-16-37-15-8-9-18-40(37)38/h5-10,12-18,20-21,23-24,29,34,39,43,51,54H,11,19,22,25-28,30-31H2,1-4H3,(H,49,53)
InChIKeyZSSUDSGJXIPFEH-UHFFFAOYSA-N
XLogP10.45
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.04
LogP ≤ 510.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(naphthalen-1-ylmethyl)-3-(1-phenylethyl)urea with MolForge

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Related Compounds

1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(3-methoxypropyl)-3-[(1R)-1-phenylethyl]urea
CID 6727396
1-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(naphthalen-1-ylmethyl)-3-phenylurea
CID 4085992
1-[[17-(1-benzothiophene-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]-3-(1-phenylethyl)urea
CID 3533166
1-(1-adamantylmethyl)-1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-[(1R)-1-phenylethyl]urea
CID 6727553
1-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(1-phenylethyl)-1-propylurea
CID 3631954
1-[(17-benzoyl-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl)methyl]-1-(oxolan-2-ylmethyl)-3-(1-phenylethyl)urea
CID 4065298
1-(1-adamantylmethyl)-1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(1-phenylethyl)urea
CID 4086293
1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-phenylurea
CID 6727839
ethyl N-[[(2S,5S,6S,13S)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(naphthalen-1-ylmethyl)carbamate
CID 6728517
naphthalen-2-yl N-[[5,13-dihydroxy-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-N-(naphthalen-1-ylmethyl)carbamate
CID 4648343
1-[[17-[2-(2-chloro-6-fluorophenyl)acetyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(1-phenylethyl)-1-propylurea
CID 3633028
1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-[(1R)-1-phenylethyl]urea
CID 6727860

Frequently Asked Questions

What is the IUPAC name of 1-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(naphthalen-1-ylmethyl)-3-(1-phenylethyl)urea?
The IUPAC name of 1-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(naphthalen-1-ylmethyl)-3-(1-phenylethyl)urea (CID 4094585) is 1-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(naphthalen-1-ylmethyl)-3-(1-phenylethyl)urea.
What is the SMILES notation for 1-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(naphthalen-1-ylmethyl)-3-(1-phenylethyl)urea?
The canonical SMILES for 1-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(naphthalen-1-ylmethyl)-3-(1-phenylethyl)urea is CC1=CCCC2(C)C(CCC2(O)CN(Cc2cccc3ccccc23)C(=O)NC(C)c2ccccc2)c2ccc(cc2C(=O)c2ccc(C)s2)CC(O)CC1.
What is the InChIKey of 1-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(naphthalen-1-ylmethyl)-3-(1-phenylethyl)urea?
The InChIKey is ZSSUDSGJXIPFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54N2O4S/c1-32-12-11-26-47(4)43(41-23-21-35(28-39(51)22-19-32)29-42(41)45(52)44-24-20-33(2)55-44)25-27-48(47,54)31-50(46(53)49-34(3)36-13-6-5-7-14-36)30-38-17-10-16-37-15-8-9-18-40(37)38/h5-10,12-18,20-21,23-24,29,34,39,43,51,54H,11,19,22,25-28,30-31H2,1-4H3,(H,49,53).
What are the key properties of 1-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(naphthalen-1-ylmethyl)-3-(1-phenylethyl)urea?
1-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(naphthalen-1-ylmethyl)-3-(1-phenylethyl)urea has a molecular weight of 755.04 g/mol, XLogP of 10.45, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-1-(naphthalen-1-ylmethyl)-3-(1-phenylethyl)urea is sourced from PubChem (CID 4094585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).