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

C41H54N2O5S — CID 6727396

IUPAC1-[[(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
SMILESCOCCCN(C[C@]1(O)CC[C@H]2c3ccc(cc3C(=O)c3ccc(C)s3)C[C@@H](O)CCC(C)=CCC[C@@]21C)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C41H54N2O5S/c1-28-11-9-21-40(4)36(34-18-16-31(25-33(44)17-14-28)26-35(34)38(45)37-19-15-29(2)49-37)20-22-41(40,47)27-43(23-10-24-48-5)39(46)42-30(3)32-12-7-6-8-13-32/h6-8,11-13,15-16,18-19,26,30,33,36,44,47H,9-10,14,17,20-25,27H2,1-5H3,(H,42,46)/t30-,33+,36+,40+,41-/m1/s1
InChIKeyHBUSOLDFTLBJJO-DPWMZJSHSA-N
MW686.96 g/mol
LogP8.14
Rot. Bonds10

About 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

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 (PubChem CID 6727396) has the molecular formula C41H54N2O5S and a molecular weight of 686.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[(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
PubChem CID6727396
Molecular FormulaC41H54N2O5S
Molecular Weight686.96 g/mol
Exact Mass686.38
IUPAC Name1-[[(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
SMILESCOCCCN(C[C@]1(O)CC[C@H]2c3ccc(cc3C(=O)c3ccc(C)s3)C[C@@H](O)CCC(C)=CCC[C@@]21C)C(=O)N[C@H](C)c1ccccc1
InChIInChI=1S/C41H54N2O5S/c1-28-11-9-21-40(4)36(34-18-16-31(25-33(44)17-14-28)26-35(34)38(45)37-19-15-29(2)49-37)20-22-41(40,47)27-43(23-10-24-48-5)39(46)42-30(3)32-12-7-6-8-13-32/h6-8,11-13,15-16,18-19,26,30,33,36,44,47H,9-10,14,17,20-25,27H2,1-5H3,(H,42,46)/t30-,33+,36+,40+,41-/m1/s1
InChIKeyHBUSOLDFTLBJJO-DPWMZJSHSA-N
XLogP8.14
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.96
LogP ≤ 58.14
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-[[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCCN(C[C@]1(O)CC[C@H]2c3ccc(cc3C(=O)c3ccc(C)s3)C[C@@H](O)CCC(C)=CCC[C@@]21C)C(=O)N[C@H](C)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is HBUSOLDFTLBJJO-DPWMZJSHSA-N. The full InChI is InChI=1S/C41H54N2O5S/c1-28-11-9-21-40(4)36(34-18-16-31(25-33(44)17-14-28)26-35(34)38(45)37-19-15-29(2)49-37)20-22-41(40,47)27-43(23-10-24-48-5)39(46)42-30(3)32-12-7-6-8-13-32/h6-8,11-13,15-16,18-19,26,30,33,36,44,47H,9-10,14,17,20-25,27H2,1-5H3,(H,42,46)/t30-,33+,36+,40+,41-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 686.96 g/mol, XLogP of 8.14, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 6727396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).