(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[1-[(1R)-2,2,2-trifluoro-1-[3-(hydroxymethyl)phenyl]ethyl]pyrrol-3-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C35H38F3NO7 — CID 174274711

About (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[1-[(1R)-2,2,2-trifluoro-1-[3-(hydroxymethyl)phenyl]ethyl]pyrrol-3-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[1-[(1R)-2,2,2-trifluoro-1-[3-(hydroxymethyl)phenyl]ethyl]pyrrol-3-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 174274711) has the molecular formula C35H38F3NO7 and a molecular weight of 641.68 g/mol. Its IUPAC name is (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[1-[(1R)-2,2,2-trifluoro-1-[3-(hydroxymethyl)phenyl]ethyl]pyrrol-3-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

• Compound Name: (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[1-[(1R)-2,2,2-trifluoro-1-[3-(hydroxymethyl)phenyl]ethyl]pyrrol-3-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• PubChem CID: 174274711
• Molecular Formula: C35H38F3NO7
• Molecular Weight: 641.68 g/mol
• Exact Mass: 641.26
• IUPAC Name: (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[1-[(1R)-2,2,2-trifluoro-1-[3-(hydroxymethyl)phenyl]ethyl]pyrrol-3-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• 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](c3ccn([C@H](c4cccc(CO)c4)C(F)(F)F)c3)O[C@]12C(=O)CO
• InChI: InChI=1S/C35H38F3NO7/c1-32-10-8-23(42)13-22(32)6-7-24-25-14-28-34(27(44)18-41,33(25,2)15-26(43)29(24)32)46-31(45-28)21-9-11-39(16-21)30(35(36,37)38)20-5-3-4-19(12-20)17-40/h3-5,8-13,16,24-26,28-31,40-41,43H,6-7,14-15,17-18H2,1-2H3/t24-,25-,26-,28+,29+,30+,31+,32-,33-,34+/m0/s1
• InChIKey: JIJKBEVSUBWBIT-NAAQMYFISA-N
• XLogP: 4.73
• TPSA: 118.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.68
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[1-[(1R)-2,2,2-trifluoro-1-[3-(hydroxymethyl)phenyl]ethyl]pyrrol-3-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 174274711) is (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[1-[(1R)-2,2,2-trifluoro-1-[3-(hydroxymethyl)phenyl]ethyl]pyrrol-3-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

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

The canonical SMILES for (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[1-[(1R)-2,2,2-trifluoro-1-[3-(hydroxymethyl)phenyl]ethyl]pyrrol-3-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one 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](c3ccn([C@H](c4cccc(CO)c4)C(F)(F)F)c3)O[C@]12C(=O)CO.

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

The InChIKey is JIJKBEVSUBWBIT-NAAQMYFISA-N. The full InChI is InChI=1S/C35H38F3NO7/c1-32-10-8-23(42)13-22(32)6-7-24-25-14-28-34(27(44)18-41,33(25,2)15-26(43)29(24)32)46-31(45-28)21-9-11-39(16-21)30(35(36,37)38)20-5-3-4-19(12-20)17-40/h3-5,8-13,16,24-26,28-31,40-41,43H,6-7,14-15,17-18H2,1-2H3/t24-,25-,26-,28+,29+,30+,31+,32-,33-,34+/m0/s1.

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

(1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[1-[(1R)-2,2,2-trifluoro-1-[3-(hydroxymethyl)phenyl]ethyl]pyrrol-3-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 641.68 g/mol, XLogP of 4.73, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[1-[(1R)-2,2,2-trifluoro-1-[3-(hydroxymethyl)phenyl]ethyl]pyrrol-3-yl]-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 174274711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).