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

C43H52N2O6S — CID 6727361

IUPAC1-[[(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
SMILESCOCCCN(C[C@]1(O)CC[C@H]2c3ccc(cc3C(=O)c3cc4ccccc4s3)C[C@@H](O)CCC(C)=CCC[C@@]21C)C(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C43H52N2O6S/c1-29-9-7-21-42(2)37(20-22-43(42,49)28-45(23-8-24-50-3)41(48)44-32-14-17-34(51-4)18-15-32)35-19-13-30(25-33(46)16-12-29)26-36(35)40(47)39-27-31-10-5-6-11-38(31)52-39/h5-6,9-11,13-15,17-19,26-27,33,37,46,49H,7-8,12,16,20-25,28H2,1-4H3,(H,44,48)/t33-,37-,42-,43+/m0/s1
InChIKeyMWJSQBLGPNNCPA-JJUUCSJYSA-N
MW724.96 g/mol
LogP8.75
Rot. Bonds10

About 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

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 (PubChem CID 6727361) has the molecular formula C43H52N2O6S and a molecular weight of 724.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[(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
PubChem CID6727361
Molecular FormulaC43H52N2O6S
Molecular Weight724.96 g/mol
Exact Mass724.35
IUPAC Name1-[[(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
SMILESCOCCCN(C[C@]1(O)CC[C@H]2c3ccc(cc3C(=O)c3cc4ccccc4s3)C[C@@H](O)CCC(C)=CCC[C@@]21C)C(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C43H52N2O6S/c1-29-9-7-21-42(2)37(20-22-43(42,49)28-45(23-8-24-50-3)41(48)44-32-14-17-34(51-4)18-15-32)35-19-13-30(25-33(46)16-12-29)26-36(35)40(47)39-27-31-10-5-6-11-38(31)52-39/h5-6,9-11,13-15,17-19,26-27,33,37,46,49H,7-8,12,16,20-25,28H2,1-4H3,(H,44,48)/t33-,37-,42-,43+/m0/s1
InChIKeyMWJSQBLGPNNCPA-JJUUCSJYSA-N
XLogP8.75
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.96
LogP ≤ 58.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCCN(C[C@]1(O)CC[C@H]2c3ccc(cc3C(=O)c3cc4ccccc4s3)C[C@@H](O)CCC(C)=CCC[C@@]21C)C(=O)Nc1ccc(OC)cc1.
What is the InChIKey of 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?
The InChIKey is MWJSQBLGPNNCPA-JJUUCSJYSA-N. The full InChI is InChI=1S/C43H52N2O6S/c1-29-9-7-21-42(2)37(20-22-43(42,49)28-45(23-8-24-50-3)41(48)44-32-14-17-34(51-4)18-15-32)35-19-13-30(25-33(46)16-12-29)26-36(35)40(47)39-27-31-10-5-6-11-38(31)52-39/h5-6,9-11,13-15,17-19,26-27,33,37,46,49H,7-8,12,16,20-25,28H2,1-4H3,(H,44,48)/t33-,37-,42-,43+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 724.96 g/mol, XLogP of 8.75, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6727361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).