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-(3-methoxypropyl)-3-propan-2-ylurea

C39H52N2O5S — CID 5076652

IUPAC1-[[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-(3-methoxypropyl)-3-propan-2-ylurea
SMILESCOCCCN(CC1(O)CCC2C34C=CC5(C=C3C(=O)c3cc6ccccc6s3)CC(O)CCC5(C)C4CCC21C)C(=O)NC(C)C
InChIInChI=1S/C39H52N2O5S/c1-25(2)40-34(44)41(19-8-20-46-5)24-38(45)16-13-32-36(38,4)15-12-31-35(3)14-11-27(42)22-37(35)17-18-39(31,32)28(23-37)33(43)30-21-26-9-6-7-10-29(26)47-30/h6-7,9-10,17-18,21,23,25,27,31-32,42,45H,8,11-16,19-20,22,24H2,1-5H3,(H,40,44)
InChIKeyRSJIKSRVGSQEAR-UHFFFAOYSA-N
MW660.92 g/mol
LogP7.13
Rot. Bonds9

About 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-(3-methoxypropyl)-3-propan-2-ylurea

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-(3-methoxypropyl)-3-propan-2-ylurea (PubChem CID 5076652) has the molecular formula C39H52N2O5S and a molecular weight of 660.92 g/mol. Its IUPAC name is 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-(3-methoxypropyl)-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[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-(3-methoxypropyl)-3-propan-2-ylurea
PubChem CID5076652
Molecular FormulaC39H52N2O5S
Molecular Weight660.92 g/mol
Exact Mass660.36
IUPAC Name1-[[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-(3-methoxypropyl)-3-propan-2-ylurea
SMILESCOCCCN(CC1(O)CCC2C34C=CC5(C=C3C(=O)c3cc6ccccc6s3)CC(O)CCC5(C)C4CCC21C)C(=O)NC(C)C
InChIInChI=1S/C39H52N2O5S/c1-25(2)40-34(44)41(19-8-20-46-5)24-38(45)16-13-32-36(38,4)15-12-31-35(3)14-11-27(42)22-37(35)17-18-39(31,32)28(23-37)33(43)30-21-26-9-6-7-10-29(26)47-30/h6-7,9-10,17-18,21,23,25,27,31-32,42,45H,8,11-16,19-20,22,24H2,1-5H3,(H,40,44)
InChIKeyRSJIKSRVGSQEAR-UHFFFAOYSA-N
XLogP7.13
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.92
LogP ≤ 57.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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-(3-methoxypropyl)-3-propan-2-ylurea with MolForge

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Related Compounds

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-(3-methoxypropyl)-3-phenylurea
CID 3484055
1-[[(1R,2S,5S,6S,9R,10R,15R)-5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-[(1R)-1-phenylethyl]urea
CID 6725905
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-(3-methoxypropyl)-3-phenylurea
CID 6667652
1-[[(1R,2S,5S,6S,9R,10R,15R)-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-[[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]-3-[(1R)-1-phenylethyl]urea
CID 6726198
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
[(1R,2S,5S,6S,9R,10R,15R)-5-(azocan-1-ylmethyl)-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(1-benzothiophen-2-yl)methanone
CID 6725332
1-benzyl-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]-3-propan-2-ylurea
CID 6726472
1-[[5,13-dihydroxy-6,10-dimethyl-17-(5-methylthiophene-2-carbonyl)-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-(1-phenylethyl)-1-propylurea
CID 3333956
1-[[(1R,2S,5S,6S,9R,10R,15R)-17-(furan-2-carbonyl)-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)-1-(3-methoxypropyl)urea
CID 6725875
N-[[(1R,2S,5S,6S,9R,10R,15R)-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]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide
CID 6726886
N-(1-adamantylmethyl)-N-[[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]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 4224413
1-[[5,13-dihydroxy-6,10-dimethyl-17-[3-(trifluoromethyl)benzoyl]-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-3-propan-2-yl-1-propylurea
CID 3423700

Frequently Asked Questions

What is the IUPAC name of 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-(3-methoxypropyl)-3-propan-2-ylurea?
The IUPAC name of 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-(3-methoxypropyl)-3-propan-2-ylurea (CID 5076652) is 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-(3-methoxypropyl)-3-propan-2-ylurea.
What is the SMILES notation for 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-(3-methoxypropyl)-3-propan-2-ylurea?
The canonical SMILES for 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-(3-methoxypropyl)-3-propan-2-ylurea is COCCCN(CC1(O)CCC2C34C=CC5(C=C3C(=O)c3cc6ccccc6s3)CC(O)CCC5(C)C4CCC21C)C(=O)NC(C)C.
What is the InChIKey of 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-(3-methoxypropyl)-3-propan-2-ylurea?
The InChIKey is RSJIKSRVGSQEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N2O5S/c1-25(2)40-34(44)41(19-8-20-46-5)24-38(45)16-13-32-36(38,4)15-12-31-35(3)14-11-27(42)22-37(35)17-18-39(31,32)28(23-37)33(43)30-21-26-9-6-7-10-29(26)47-30/h6-7,9-10,17-18,21,23,25,27,31-32,42,45H,8,11-16,19-20,22,24H2,1-5H3,(H,40,44).
What are the key properties of 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-(3-methoxypropyl)-3-propan-2-ylurea?
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-(3-methoxypropyl)-3-propan-2-ylurea has a molecular weight of 660.92 g/mol, XLogP of 7.13, 9 rotatable bonds, 3 hydrogen bond donors, and 6 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-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-1-(3-methoxypropyl)-3-propan-2-ylurea is sourced from PubChem (CID 5076652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).