[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[[4-amino-3-(hydroxymethyl)phenyl]methyl]phenyl]-11-hydroxy-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

C36H42NO10P — CID 174276688

About [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[[4-amino-3-(hydroxymethyl)phenyl]methyl]phenyl]-11-hydroxy-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)-6-[3-[[4-amino-3-(hydroxymethyl)phenyl]methyl]phenyl]-11-hydroxy-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 174276688) has the molecular formula C36H42NO10P and a molecular weight of 679.70 g/mol. Its IUPAC name is [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[[4-amino-3-(hydroxymethyl)phenyl]methyl]phenyl]-11-hydroxy-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)-6-[3-[[4-amino-3-(hydroxymethyl)phenyl]methyl]phenyl]-11-hydroxy-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: 174276688
• Molecular Formula: C36H42NO10P
• Molecular Weight: 679.70 g/mol
• Exact Mass: 679.25
• IUPAC Name: [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[[4-amino-3-(hydroxymethyl)phenyl]methyl]phenyl]-11-hydroxy-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: 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(N)c(CO)c4)c3)O[C@]12C(=O)COP(=O)(O)O
• InChI: InChI=1S/C36H42NO10P/c1-34-11-10-25(39)15-24(34)7-8-26-27-16-31-36(30(41)19-45-48(42,43)44,35(27,2)17-29(40)32(26)34)47-33(46-31)22-5-3-4-20(13-22)12-21-6-9-28(37)23(14-21)18-38/h3-6,9-11,13-15,26-27,29,31-33,38,40H,7-8,12,16-19,37H2,1-2H3,(H2,42,43,44)/t26-,27-,29-,31+,32+,33+,34-,35-,36+/m0/s1
• InChIKey: UYDLKRGQGZXVDB-KRJSODIWSA-N
• XLogP: 4.07
• TPSA: 185.84 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.70
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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)-6-[3-[[4-amino-3-(hydroxymethyl)phenyl]methyl]phenyl]-11-hydroxy-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)-6-[3-[[4-amino-3-(hydroxymethyl)phenyl]methyl]phenyl]-11-hydroxy-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 174276688) is [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[[4-amino-3-(hydroxymethyl)phenyl]methyl]phenyl]-11-hydroxy-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)-6-[3-[[4-amino-3-(hydroxymethyl)phenyl]methyl]phenyl]-11-hydroxy-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)-6-[3-[[4-amino-3-(hydroxymethyl)phenyl]methyl]phenyl]-11-hydroxy-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 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(N)c(CO)c4)c3)O[C@]12C(=O)COP(=O)(O)O.

What is the InChIKey of [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[[4-amino-3-(hydroxymethyl)phenyl]methyl]phenyl]-11-hydroxy-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 UYDLKRGQGZXVDB-KRJSODIWSA-N. The full InChI is InChI=1S/C36H42NO10P/c1-34-11-10-25(39)15-24(34)7-8-26-27-16-31-36(30(41)19-45-48(42,43)44,35(27,2)17-29(40)32(26)34)47-33(46-31)22-5-3-4-20(13-22)12-21-6-9-28(37)23(14-21)18-38/h3-6,9-11,13-15,26-27,29,31-33,38,40H,7-8,12,16-19,37H2,1-2H3,(H2,42,43,44)/t26-,27-,29-,31+,32+,33+,34-,35-,36+/m0/s1.

What are the key properties of [2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-6-[3-[[4-amino-3-(hydroxymethyl)phenyl]methyl]phenyl]-11-hydroxy-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)-6-[3-[[4-amino-3-(hydroxymethyl)phenyl]methyl]phenyl]-11-hydroxy-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 679.70 g/mol, XLogP of 4.07, 8 rotatable bonds, 5 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)-6-[3-[[4-amino-3-(hydroxymethyl)phenyl]methyl]phenyl]-11-hydroxy-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 174276688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).