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

C37H42O7 — CID 174273972

About (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-[4-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]phenyl]-9,13-dimethyl-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)-6-[4-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]phenyl]-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 174273972) has the molecular formula C37H42O7 and a molecular weight of 598.74 g/mol. Its IUPAC name is (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-[4-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]phenyl]-9,13-dimethyl-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)-6-[4-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]phenyl]-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• PubChem CID: 174273972
• Molecular Formula: C37H42O7
• Molecular Weight: 598.74 g/mol
• Exact Mass: 598.29
• IUPAC Name: (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-[4-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]phenyl]-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• SMILES: C[C@H](O)c1ccc(Cc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@H]6[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cc2)cc1
• InChI: InChI=1S/C37H42O7/c1-21(39)24-8-4-22(5-9-24)16-23-6-10-25(11-7-23)34-43-32-18-29-28-13-12-26-17-27(40)14-15-35(26,2)33(28)30(41)19-36(29,3)37(32,44-34)31(42)20-38/h4-11,14-15,17,21,28-30,32-34,38-39,41H,12-13,16,18-20H2,1-3H3/t21-,28-,29-,30-,32+,33+,34+,35-,36-,37+/m0/s1
• InChIKey: IDELEDRURMIMOC-WCBSLMABSA-N
• XLogP: 4.93
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.74
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-[4-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]phenyl]-9,13-dimethyl-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)-6-[4-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]phenyl]-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 174273972) is (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-[4-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]phenyl]-9,13-dimethyl-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)-6-[4-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]phenyl]-9,13-dimethyl-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)-6-[4-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]phenyl]-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is C[C@H](O)c1ccc(Cc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@H]6[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cc2)cc1.

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

The InChIKey is IDELEDRURMIMOC-WCBSLMABSA-N. The full InChI is InChI=1S/C37H42O7/c1-21(39)24-8-4-22(5-9-24)16-23-6-10-25(11-7-23)34-43-32-18-29-28-13-12-26-17-27(40)14-15-35(26,2)33(28)30(41)19-36(29,3)37(32,44-34)31(42)20-38/h4-11,14-15,17,21,28-30,32-34,38-39,41H,12-13,16,18-20H2,1-3H3/t21-,28-,29-,30-,32+,33+,34+,35-,36-,37+/m0/s1.

What are the key properties of (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6-[4-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]phenyl]-9,13-dimethyl-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)-6-[4-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]phenyl]-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 598.74 g/mol, XLogP of 4.93, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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)-6-[4-[[4-[(1S)-1-hydroxyethyl]phenyl]methyl]phenyl]-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 174273972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).