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

C49H50N2O4S — CID 4085992

IUPAC1-[[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
SMILESCC1=CCCC2(C)C(CCC2(O)CN(Cc2cccc3ccccc23)C(=O)Nc2ccccc2)c2ccc(cc2C(=O)c2cc3ccccc3s2)CC(O)CC1
InChIInChI=1S/C49H50N2O4S/c1-33-12-11-26-48(2)43(41-24-22-34(28-39(52)23-21-33)29-42(41)46(53)45-30-36-14-7-9-20-44(36)56-45)25-27-49(48,55)32-51(47(54)50-38-17-4-3-5-18-38)31-37-16-10-15-35-13-6-8-19-40(35)37/h3-10,12-20,22,24,29-30,39,43,52,55H,11,21,23,25-28,31-32H2,1-2H3,(H,50,54)
InChIKeyQVWHRCCXDXVAFH-UHFFFAOYSA-N
MW763.02 g/mol
LogP11.06
Rot. Bonds7

About 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

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 (PubChem CID 4085992) has the molecular formula C49H50N2O4S and a molecular weight of 763.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[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
PubChem CID4085992
Molecular FormulaC49H50N2O4S
Molecular Weight763.02 g/mol
Exact Mass762.35
IUPAC Name1-[[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
SMILESCC1=CCCC2(C)C(CCC2(O)CN(Cc2cccc3ccccc23)C(=O)Nc2ccccc2)c2ccc(cc2C(=O)c2cc3ccccc3s2)CC(O)CC1
InChIInChI=1S/C49H50N2O4S/c1-33-12-11-26-48(2)43(41-24-22-34(28-39(52)23-21-33)29-42(41)46(53)45-30-36-14-7-9-20-44(36)56-45)25-27-49(48,55)32-51(47(54)50-38-17-4-3-5-18-38)31-37-16-10-15-35-13-6-8-19-40(35)37/h3-10,12-20,22,24,29-30,39,43,52,55H,11,21,23,25-28,31-32H2,1-2H3,(H,50,54)
InChIKeyQVWHRCCXDXVAFH-UHFFFAOYSA-N
XLogP11.06
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.02
LogP ≤ 511.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-phenylurea
CID 5095410
1-[[(2S,5S,6S,13S)-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]-3-(4-methoxyphenyl)-1-(3-methoxypropyl)urea
CID 6727361
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]-1-(naphthalen-1-ylmethyl)-3-phenylurea
CID 4094389
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
ethyl N-(1-adamantylmethyl)-N-[[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]carbamate
CID 3699973
1-benzothiophen-2-yl-[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-5-(piperidin-1-ylmethyl)-17-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methanone
CID 6725459
(1S,4R)-N-[[(2S,5S,6S,13S)-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]-N-benzyl-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6727956
N-[[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]-N-benzyl-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 3634485
1-[[17-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(naphthalen-1-ylmethyl)urea
CID 4072390
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
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-[[17-(furan-2-carbonyl)-5,13-dihydroxy-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-phenyl-1-propylurea
CID 3631742

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1=CCCC2(C)C(CCC2(O)CN(Cc2cccc3ccccc23)C(=O)Nc2ccccc2)c2ccc(cc2C(=O)c2cc3ccccc3s2)CC(O)CC1.
What is the InChIKey of 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?
The InChIKey is QVWHRCCXDXVAFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50N2O4S/c1-33-12-11-26-48(2)43(41-24-22-34(28-39(52)23-21-33)29-42(41)46(53)45-30-36-14-7-9-20-44(36)56-45)25-27-49(48,55)32-51(47(54)50-38-17-4-3-5-18-38)31-37-16-10-15-35-13-6-8-19-40(35)37/h3-10,12-20,22,24,29-30,39,43,52,55H,11,21,23,25-28,31-32H2,1-2H3,(H,50,54).
What are the key properties of 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?
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 has a molecular weight of 763.02 g/mol, XLogP of 11.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4085992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).