2-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[4-[[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-oxoacetic acid

C38H40O10 — CID 174276157

About 2-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[4-[[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-oxoacetic acid

2-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[4-[[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-oxoacetic acid (PubChem CID 174276157) has the molecular formula C38H40O10 and a molecular weight of 656.73 g/mol. Its IUPAC name is 2-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[4-[[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-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[4-[[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-oxoacetic acid
• PubChem CID: 174276157
• Molecular Formula: C38H40O10
• Molecular Weight: 656.73 g/mol
• Exact Mass: 656.26
• IUPAC Name: 2-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[4-[[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-oxoacetic acid
• 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](c3ccc(Cc4ccc(CO)cc4)cc3)O[C@]12C(=O)COC(=O)C(=O)O
• InChI: InChI=1S/C38H40O10/c1-36-14-13-26(40)16-25(36)11-12-27-28-17-31-38(30(42)20-46-34(45)33(43)44,37(28,2)18-29(41)32(27)36)48-35(47-31)24-9-7-22(8-10-24)15-21-3-5-23(19-39)6-4-21/h3-10,13-14,16,27-29,31-32,35,39,41H,11-12,15,17-20H2,1-2H3,(H,43,44)/t27-,28-,29-,31+,32+,35+,36-,37-,38+/m0/s1
• InChIKey: QBBAVLLGZWJLHB-WDUMKYFVSA-N
• XLogP: 4.01
• TPSA: 156.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.73
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', '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-[4-[[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-oxoacetic acid?

The IUPAC name of 2-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[4-[[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-oxoacetic acid (CID 174276157) is 2-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[4-[[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-oxoacetic acid.

What is the SMILES notation for 2-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[4-[[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-oxoacetic acid?

The canonical SMILES for 2-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[4-[[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-oxoacetic acid 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](c3ccc(Cc4ccc(CO)cc4)cc3)O[C@]12C(=O)COC(=O)C(=O)O.

What is the InChIKey of 2-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[4-[[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-oxoacetic acid?

The InChIKey is QBBAVLLGZWJLHB-WDUMKYFVSA-N. The full InChI is InChI=1S/C38H40O10/c1-36-14-13-26(40)16-25(36)11-12-27-28-17-31-38(30(42)20-46-34(45)33(43)44,37(28,2)18-29(41)32(27)36)48-35(47-31)24-9-7-22(8-10-24)15-21-3-5-23(19-39)6-4-21/h3-10,13-14,16,27-29,31-32,35,39,41H,11-12,15,17-20H2,1-2H3,(H,43,44)/t27-,28-,29-,31+,32+,35+,36-,37-,38+/m0/s1.

What are the key properties of 2-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[4-[[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-oxoacetic acid?

2-[2-[(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-6-[4-[[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-oxoacetic acid has a molecular weight of 656.73 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 9 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-[4-[[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-oxoacetic acid is sourced from PubChem (CID 174276157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).