[2-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[3-[[4-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium

C41H50NO8+ — CID 176584219

About [2-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[3-[[4-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium

[2-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[3-[[4-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium (PubChem CID 176584219) has the molecular formula C41H50NO8+ and a molecular weight of 684.85 g/mol. Its IUPAC name is [2-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[3-[[4-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium.

Molecular Properties

• Compound Name: [2-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[3-[[4-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium
• PubChem CID: 176584219
• Molecular Formula: C41H50NO8+
• Molecular Weight: 684.85 g/mol
• Exact Mass: 684.35
• IUPAC Name: [2-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[3-[[4-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium
• SMILES: C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3cccc(Cc4ccc(CO)cc4)c3)O[C@]12C(=O)COC(=O)C[N+](C)(C)C
• InChI: InChI=1S/C41H50NO8/c1-39-16-15-30(44)19-29(39)13-14-31-32-20-35-41(40(32,2)21-33(45)37(31)39,34(46)24-48-36(47)22-42(3,4)5)50-38(49-35)28-8-6-7-27(18-28)17-25-9-11-26(23-43)12-10-25/h6-12,15-16,18-19,31-33,35,37-38,43,45H,13-14,17,20-24H2,1-5H3/q+1/t31-,32-,33-,35+,37+,38+,39-,40-,41+/m0/s1
• InChIKey: UGXHLGMRRURVBT-RGAWSIPMSA-N
• XLogP: 4.63
• TPSA: 119.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.85
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[3-[[4-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium?

The IUPAC name of [2-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[3-[[4-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium (CID 176584219) is [2-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[3-[[4-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium.

What is the SMILES notation for [2-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[3-[[4-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium?

The canonical SMILES for [2-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[3-[[4-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium is C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](c3cccc(Cc4ccc(CO)cc4)c3)O[C@]12C(=O)COC(=O)C[N+](C)(C)C.

What is the InChIKey of [2-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[3-[[4-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium?

The InChIKey is UGXHLGMRRURVBT-RGAWSIPMSA-N. The full InChI is InChI=1S/C41H50NO8/c1-39-16-15-30(44)19-29(39)13-14-31-32-20-35-41(40(32,2)21-33(45)37(31)39,34(46)24-48-36(47)22-42(3,4)5)50-38(49-35)28-8-6-7-27(18-28)17-25-9-11-26(23-43)12-10-25/h6-12,15-16,18-19,31-33,35,37-38,43,45H,13-14,17,20-24H2,1-5H3/q+1/t31-,32-,33-,35+,37+,38+,39-,40-,41+/m0/s1.

What are the key properties of [2-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[3-[[4-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium?

[2-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[3-[[4-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium has a molecular weight of 684.85 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[3-[[4-(hydroxymethyl)phenyl]methyl]phenyl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]-2-oxoethyl]-trimethylazanium is sourced from PubChem (CID 176584219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).