1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(3-methoxypropyl)urea

C47H56N2O6 — CID 6727366

About 1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-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)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(3-methoxypropyl)urea (PubChem CID 6727366) has the molecular formula C47H56N2O6 and a molecular weight of 744.97 g/mol. Its IUPAC name is 1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-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 Name: 1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(3-methoxypropyl)urea
• PubChem CID: 6727366
• Molecular Formula: C47H56N2O6
• Molecular Weight: 744.97 g/mol
• Exact Mass: 744.41
• IUPAC Name: 1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(3-methoxypropyl)urea
• SMILES: COCCCN(C[C@]1(O)CC[C@H]2c3ccc(cc3C(=O)c3ccc(-c4ccccc4)cc3)C[C@@H](O)CCC(C)=CCC[C@@]21C)C(=O)Nc1ccc(OC)cc1
• InChI: InChI=1S/C47H56N2O6/c1-33-10-8-26-46(2)43(25-27-47(46,53)32-49(28-9-29-54-3)45(52)48-38-19-22-40(55-4)23-20-38)41-24-14-34(30-39(50)21-13-33)31-42(41)44(51)37-17-15-36(16-18-37)35-11-6-5-7-12-35/h5-7,10-12,14-20,22-24,31,39,43,50,53H,8-9,13,21,25-30,32H2,1-4H3,(H,48,52)/t39-,43-,46-,47+/m0/s1
• InChIKey: DSGGFUCKULUZQS-MSSQVLSGSA-N
• XLogP: 9.20
• TPSA: 108.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.97
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-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)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-(4-methoxyphenyl)-1-(3-methoxypropyl)urea (CID 6727366) is 1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-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)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-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)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-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)c3ccc(-c4ccccc4)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-6,10-dimethyl-17-(4-phenylbenzoyl)-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 DSGGFUCKULUZQS-MSSQVLSGSA-N. The full InChI is InChI=1S/C47H56N2O6/c1-33-10-8-26-46(2)43(25-27-47(46,53)32-49(28-9-29-54-3)45(52)48-38-19-22-40(55-4)23-20-38)41-24-14-34(30-39(50)21-13-33)31-42(41)44(51)37-17-15-36(16-18-37)35-11-6-5-7-12-35/h5-7,10-12,14-20,22-24,31,39,43,50,53H,8-9,13,21,25-30,32H2,1-4H3,(H,48,52)/t39-,43-,46-,47+/m0/s1.

What are the key properties of 1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-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)-5,13-dihydroxy-6,10-dimethyl-17-(4-phenylbenzoyl)-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 744.97 g/mol, XLogP of 9.20, 11 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-(4-phenylbenzoyl)-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 6727366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).