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

C36H40FNO7 — CID 174273213

About (1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-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,12R,13S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 174273213) has the molecular formula C36H40FNO7 and a molecular weight of 617.71 g/mol. Its IUPAC name is (1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-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,12R,13S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• PubChem CID: 174273213
• Molecular Formula: C36H40FNO7
• Molecular Weight: 617.71 g/mol
• Exact Mass: 617.28
• IUPAC Name: (1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-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]3C[C@H]4O[C@@H](c5cccc(Cc6ccc(CO)c(N)c6)c5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C36H40FNO7/c1-33-11-10-25(41)15-24(33)8-9-26-27-16-31-36(30(43)19-40,34(27,2)17-29(42)35(26,33)37)45-32(44-31)22-5-3-4-20(13-22)12-21-6-7-23(18-39)28(38)14-21/h3-7,10-11,13-15,26-27,29,31-32,39-40,42H,8-9,12,16-19,38H2,1-2H3/t26-,27-,29-,31+,32+,33-,34-,35-,36+/m0/s1
• InChIKey: JGNQBZXIHORGBG-DZGIHLABSA-N
• XLogP: 4.05
• TPSA: 139.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.71
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-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,12R,13S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 174273213) is (1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-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,12R,13S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-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,12R,13S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-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]3C[C@H]4O[C@@H](c5cccc(Cc6ccc(CO)c(N)c6)c5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F.

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

The InChIKey is JGNQBZXIHORGBG-DZGIHLABSA-N. The full InChI is InChI=1S/C36H40FNO7/c1-33-11-10-25(41)15-24(33)8-9-26-27-16-31-36(30(43)19-40,34(27,2)17-29(42)35(26,33)37)45-32(44-31)22-5-3-4-20(13-22)12-21-6-7-23(18-39)28(38)14-21/h3-7,10-11,13-15,26-27,29,31-32,39-40,42H,8-9,12,16-19,38H2,1-2H3/t26-,27-,29-,31+,32+,33-,34-,35-,36+/m0/s1.

What are the key properties of (1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-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,12R,13S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-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 617.71 g/mol, XLogP of 4.05, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[3-[[3-amino-4-(hydroxymethyl)phenyl]methyl]phenyl]-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-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 174273213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).