1-[[(2S,5S,6S,13S)-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-(4-methoxyphenyl)-1-propylurea

C41H52N2O6 — CID 6667647

IUPAC1-[[(2S,5S,6S,13S)-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-(4-methoxyphenyl)-1-propylurea
SMILESCCCN(C[C@]1(O)CC[C@H]2c3ccc(cc3C(=O)c3ccc(OC)cc3)C[C@@H](O)CCC(C)=CCC[C@@]21C)C(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C41H52N2O6/c1-6-24-43(39(46)42-31-13-18-34(49-5)19-14-31)27-41(47)23-21-37-35-20-10-29(25-32(44)15-9-28(2)8-7-22-40(37,41)3)26-36(35)38(45)30-11-16-33(48-4)17-12-30/h8,10-14,16-20,26,32,37,44,47H,6-7,9,15,21-25,27H2,1-5H3,(H,42,46)/t32-,37-,40-,41+/m0/s1
InChIKeyUZVVBDKSIPKQQT-KWPYSKFVSA-N
MW668.88 g/mol
LogP7.92
Rot. Bonds9

About 1-[[(2S,5S,6S,13S)-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-(4-methoxyphenyl)-1-propylurea

1-[[(2S,5S,6S,13S)-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-(4-methoxyphenyl)-1-propylurea (PubChem CID 6667647) has the molecular formula C41H52N2O6 and a molecular weight of 668.88 g/mol. Its IUPAC name is 1-[[(2S,5S,6S,13S)-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-(4-methoxyphenyl)-1-propylurea.

Molecular Properties

Compound Name1-[[(2S,5S,6S,13S)-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-(4-methoxyphenyl)-1-propylurea
PubChem CID6667647
Molecular FormulaC41H52N2O6
Molecular Weight668.88 g/mol
Exact Mass668.38
IUPAC Name1-[[(2S,5S,6S,13S)-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-(4-methoxyphenyl)-1-propylurea
SMILESCCCN(C[C@]1(O)CC[C@H]2c3ccc(cc3C(=O)c3ccc(OC)cc3)C[C@@H](O)CCC(C)=CCC[C@@]21C)C(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C41H52N2O6/c1-6-24-43(39(46)42-31-13-18-34(49-5)19-14-31)27-41(47)23-21-37-35-20-10-29(25-32(44)15-9-28(2)8-7-22-40(37,41)3)26-36(35)38(45)30-11-16-33(48-4)17-12-30/h8,10-14,16-20,26,32,37,44,47H,6-7,9,15,21-25,27H2,1-5H3,(H,42,46)/t32-,37-,40-,41+/m0/s1
InChIKeyUZVVBDKSIPKQQT-KWPYSKFVSA-N
XLogP7.92
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.88
LogP ≤ 57.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[[(2S,5S,6S,13S)-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-(4-methoxyphenyl)-1-propylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,5S,6S,13S)-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-(4-methoxyphenyl)-1-propylurea?
The IUPAC name of 1-[[(2S,5S,6S,13S)-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-(4-methoxyphenyl)-1-propylurea (CID 6667647) is 1-[[(2S,5S,6S,13S)-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-(4-methoxyphenyl)-1-propylurea.
What is the SMILES notation for 1-[[(2S,5S,6S,13S)-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-(4-methoxyphenyl)-1-propylurea?
The canonical SMILES for 1-[[(2S,5S,6S,13S)-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-(4-methoxyphenyl)-1-propylurea is CCCN(C[C@]1(O)CC[C@H]2c3ccc(cc3C(=O)c3ccc(OC)cc3)C[C@@H](O)CCC(C)=CCC[C@@]21C)C(=O)Nc1ccc(OC)cc1.
What is the InChIKey of 1-[[(2S,5S,6S,13S)-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-(4-methoxyphenyl)-1-propylurea?
The InChIKey is UZVVBDKSIPKQQT-KWPYSKFVSA-N. The full InChI is InChI=1S/C41H52N2O6/c1-6-24-43(39(46)42-31-13-18-34(49-5)19-14-31)27-41(47)23-21-37-35-20-10-29(25-32(44)15-9-28(2)8-7-22-40(37,41)3)26-36(35)38(45)30-11-16-33(48-4)17-12-30/h8,10-14,16-20,26,32,37,44,47H,6-7,9,15,21-25,27H2,1-5H3,(H,42,46)/t32-,37-,40-,41+/m0/s1.
What are the key properties of 1-[[(2S,5S,6S,13S)-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-(4-methoxyphenyl)-1-propylurea?
1-[[(2S,5S,6S,13S)-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-(4-methoxyphenyl)-1-propylurea has a molecular weight of 668.88 g/mol, XLogP of 7.92, 9 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-17-(4-methoxybenzoyl)-6,10-dimethyl-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-propylurea is sourced from PubChem (CID 6667647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).