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

C35H42NO10P — CID 174276517

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

[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[5-[[4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-yl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate (PubChem CID 174276517) has the molecular formula C35H42NO10P and a molecular weight of 667.69 g/mol. Its IUPAC name is [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[5-[[4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-yl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[5-[[4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-yl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate
• PubChem CID: 174276517
• Molecular Formula: C35H42NO10P
• Molecular Weight: 667.69 g/mol
• Exact Mass: 667.25
• IUPAC Name: [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[5-[[4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-yl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate
• SMILES: Cn1c(Cc2ccc(CO)cc2)ccc1[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COP(=O)(O)O)O1
• InChI: InChI=1S/C35H42NO10P/c1-33-13-12-24(38)15-22(33)8-10-25-26-16-30-35(29(40)19-44-47(41,42)43,34(26,2)17-28(39)31(25)33)46-32(45-30)27-11-9-23(36(27)3)14-20-4-6-21(18-37)7-5-20/h4-7,9,11-13,15,25-26,28,30-32,37,39H,8,10,14,16-19H2,1-3H3,(H2,41,42,43)/t25-,26-,28-,30+,31+,32+,33-,34-,35+/m0/s1
• InChIKey: VQBQHLINRAHYFV-NDZHPTPASA-N
• XLogP: 3.83
• TPSA: 164.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.69
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[5-[[4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-yl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate (CID 174276517) is [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[5-[[4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-yl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate.

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

The canonical SMILES for [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[5-[[4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-yl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate is Cn1c(Cc2ccc(CO)cc2)ccc1[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)COP(=O)(O)O)O1.

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

The InChIKey is VQBQHLINRAHYFV-NDZHPTPASA-N. The full InChI is InChI=1S/C35H42NO10P/c1-33-13-12-24(38)15-22(33)8-10-25-26-16-30-35(29(40)19-44-47(41,42)43,34(26,2)17-28(39)31(25)33)46-32(45-30)27-11-9-23(36(27)3)14-20-4-6-21(18-37)7-5-20/h4-7,9,11-13,15,25-26,28,30-32,37,39H,8,10,14,16-19H2,1-3H3,(H2,41,42,43)/t25-,26-,28-,30+,31+,32+,33-,34-,35+/m0/s1.

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

[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[5-[[4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-yl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate has a molecular weight of 667.69 g/mol, XLogP of 3.83, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[5-[[4-(hydroxymethyl)phenyl]methyl]-1-methylpyrrol-2-yl]-9,13-dimethyl-16-oxo-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] dihydrogen phosphate is sourced from PubChem (CID 174276517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).