[(1R,2S,5S,6S,9R,10R,15R)-5-[[[(2S)-2,3-dihydroxypropyl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone

C42H55NO8 — CID 6726683

About [(1R,2S,5S,6S,9R,10R,15R)-5-[[[(2S)-2,3-dihydroxypropyl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone

[(1R,2S,5S,6S,9R,10R,15R)-5-[[[(2S)-2,3-dihydroxypropyl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone (PubChem CID 6726683) has the molecular formula C42H55NO8 and a molecular weight of 701.90 g/mol. Its IUPAC name is [(1R,2S,5S,6S,9R,10R,15R)-5-[[[(2S)-2,3-dihydroxypropyl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone.

Molecular Properties

• Compound Name: [(1R,2S,5S,6S,9R,10R,15R)-5-[[[(2S)-2,3-dihydroxypropyl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone
• PubChem CID: 6726683
• Molecular Formula: C42H55NO8
• Molecular Weight: 701.90 g/mol
• Exact Mass: 701.39
• IUPAC Name: [(1R,2S,5S,6S,9R,10R,15R)-5-[[[(2S)-2,3-dihydroxypropyl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone
• SMILES: COc1ccc(C(=O)C2=C[C@@]34C=C[C@@]25[C@@H]2CC[C@@](O)(CN(Cc6ccc(OC)cc6OC)C[C@H](O)CO)[C@@]2(C)CC[C@@H]5[C@@]3(C)CCC(O)C4)cc1
• InChI: InChI=1S/C42H55NO8/c1-38-15-12-29(45)21-40(38)18-19-42(33(22-40)37(47)27-6-9-31(49-3)10-7-27)35(38)13-16-39(2)36(42)14-17-41(39,48)26-43(24-30(46)25-44)23-28-8-11-32(50-4)20-34(28)51-5/h6-11,18-20,22,29-30,35-36,44-46,48H,12-17,21,23-26H2,1-5H3/t29?,30-,35+,36+,38+,39-,40-,41+,42+/m0/s1
• InChIKey: MJTBWPMGSWDYET-HJVOIOTCSA-N
• XLogP: 5.34
• TPSA: 128.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.90
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5S,6S,9R,10R,15R)-5-[[[(2S)-2,3-dihydroxypropyl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone?

The IUPAC name of [(1R,2S,5S,6S,9R,10R,15R)-5-[[[(2S)-2,3-dihydroxypropyl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone (CID 6726683) is [(1R,2S,5S,6S,9R,10R,15R)-5-[[[(2S)-2,3-dihydroxypropyl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone.

What is the SMILES notation for [(1R,2S,5S,6S,9R,10R,15R)-5-[[[(2S)-2,3-dihydroxypropyl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone?

The canonical SMILES for [(1R,2S,5S,6S,9R,10R,15R)-5-[[[(2S)-2,3-dihydroxypropyl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)C2=C[C@@]34C=C[C@@]25[C@@H]2CC[C@@](O)(CN(Cc6ccc(OC)cc6OC)C[C@H](O)CO)[C@@]2(C)CC[C@@H]5[C@@]3(C)CCC(O)C4)cc1.

What is the InChIKey of [(1R,2S,5S,6S,9R,10R,15R)-5-[[[(2S)-2,3-dihydroxypropyl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone?

The InChIKey is MJTBWPMGSWDYET-HJVOIOTCSA-N. The full InChI is InChI=1S/C42H55NO8/c1-38-15-12-29(45)21-40(38)18-19-42(33(22-40)37(47)27-6-9-31(49-3)10-7-27)35(38)13-16-39(2)36(42)14-17-41(39,48)26-43(24-30(46)25-44)23-28-8-11-32(50-4)20-34(28)51-5/h6-11,18-20,22,29-30,35-36,44-46,48H,12-17,21,23-26H2,1-5H3/t29?,30-,35+,36+,38+,39-,40-,41+,42+/m0/s1.

What are the key properties of [(1R,2S,5S,6S,9R,10R,15R)-5-[[[(2S)-2,3-dihydroxypropyl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone?

[(1R,2S,5S,6S,9R,10R,15R)-5-[[[(2S)-2,3-dihydroxypropyl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone has a molecular weight of 701.90 g/mol, XLogP of 5.34, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5S,6S,9R,10R,15R)-5-[[[(2S)-2,3-dihydroxypropyl]-[(2,4-dimethoxyphenyl)methyl]amino]methyl]-5,13-dihydroxy-6,10-dimethyl-17-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 6726683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).