1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-propan-2-yl-1-propylurea

C42H54N2O4 — CID 6727227

About 1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-propan-2-yl-1-propylurea

1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-propan-2-yl-1-propylurea (PubChem CID 6727227) has the molecular formula C42H54N2O4 and a molecular weight of 650.90 g/mol. Its IUPAC name is 1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-propan-2-yl-1-propylurea.

Molecular Properties

• Compound Name: 1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-propan-2-yl-1-propylurea
• PubChem CID: 6727227
• Molecular Formula: C42H54N2O4
• Molecular Weight: 650.90 g/mol
• Exact Mass: 650.41
• IUPAC Name: 1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-propan-2-yl-1-propylurea
• SMILES: CCCN(C[C@]1(O)CC[C@H]2c3ccc(cc3C(=O)c3ccccc3-c3ccccc3)C[C@@H](O)CCC(C)=CCC[C@@]21C)C(=O)NC(C)C
• InChI: InChI=1S/C42H54N2O4/c1-6-25-44(40(47)43-29(2)3)28-42(48)24-22-38-35-21-19-31(26-33(45)20-18-30(4)13-12-23-41(38,42)5)27-37(35)39(46)36-17-11-10-16-34(36)32-14-8-7-9-15-32/h7-11,13-17,19,21,27,29,33,38,45,48H,6,12,18,20,22-26,28H2,1-5H3,(H,43,47)/t33-,38-,41-,42+/m0/s1
• InChIKey: JXROHSNWHBNRJH-FKZIFPOISA-N
• XLogP: 8.45
• TPSA: 89.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.90
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-propan-2-yl-1-propylurea?

The IUPAC name of 1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-propan-2-yl-1-propylurea (CID 6727227) is 1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-propan-2-yl-1-propylurea.

What is the SMILES notation for 1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-propan-2-yl-1-propylurea?

The canonical SMILES for 1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-propan-2-yl-1-propylurea is CCCN(C[C@]1(O)CC[C@H]2c3ccc(cc3C(=O)c3ccccc3-c3ccccc3)C[C@@H](O)CCC(C)=CCC[C@@]21C)C(=O)NC(C)C.

What is the InChIKey of 1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-propan-2-yl-1-propylurea?

The InChIKey is JXROHSNWHBNRJH-FKZIFPOISA-N. The full InChI is InChI=1S/C42H54N2O4/c1-6-25-44(40(47)43-29(2)3)28-42(48)24-22-38-35-21-19-31(26-33(45)20-18-30(4)13-12-23-41(38,42)5)27-37(35)39(46)36-17-11-10-16-34(36)32-14-8-7-9-15-32/h7-11,13-17,19,21,27,29,33,38,45,48H,6,12,18,20,22-26,28H2,1-5H3,(H,43,47)/t33-,38-,41-,42+/m0/s1.

What are the key properties of 1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-propan-2-yl-1-propylurea?

1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-propan-2-yl-1-propylurea has a molecular weight of 650.90 g/mol, XLogP of 8.45, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S,5S,6S,13S)-5,13-dihydroxy-6,10-dimethyl-17-(2-phenylbenzoyl)-5-tricyclo[13.2.2.02,6]nonadeca-1(17),9,15,18-tetraenyl]methyl]-3-propan-2-yl-1-propylurea is sourced from PubChem (CID 6727227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).