(2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]phenyl]-12,19-difluoro-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

C36H37F2NO6 — CID 166024612

About (2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]phenyl]-12,19-difluoro-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

(2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]phenyl]-12,19-difluoro-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 166024612) has the molecular formula C36H37F2NO6 and a molecular weight of 617.69 g/mol. Its IUPAC name is (2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]phenyl]-12,19-difluoro-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: (2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]phenyl]-12,19-difluoro-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: 166024612
• Molecular Formula: C36H37F2NO6
• Molecular Weight: 617.69 g/mol
• Exact Mass: 617.26
• IUPAC Name: (2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]phenyl]-12,19-difluoro-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=C1[C@@H](F)CC1[C@@H]3C[C@H]4O[C@H](c5ccc(/C=C/c6cccc(N)c6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C36H37F2NO6/c1-33-13-12-24(41)15-27(33)28(37)16-26-25-17-31-36(30(43)19-40,34(25,2)18-29(42)35(26,33)38)45-32(44-31)22-10-8-20(9-11-22)6-7-21-4-3-5-23(39)14-21/h3-15,25-26,28-29,31-32,40,42H,16-19,39H2,1-2H3/b7-6+/t25-,26?,28-,29-,31+,32-,33-,34-,35-,36+/m0/s1
• InChIKey: UGVVGVAGFALPIW-SJHWFUKCSA-N
• XLogP: 5.08
• TPSA: 119.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.69
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]phenyl]-12,19-difluoro-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 (2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]phenyl]-12,19-difluoro-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 166024612) is (2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]phenyl]-12,19-difluoro-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 (2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]phenyl]-12,19-difluoro-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 (2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]phenyl]-12,19-difluoro-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=C1[C@@H](F)CC1[C@@H]3C[C@H]4O[C@H](c5ccc(/C=C/c6cccc(N)c6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F.

What is the InChIKey of (2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]phenyl]-12,19-difluoro-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 UGVVGVAGFALPIW-SJHWFUKCSA-N. The full InChI is InChI=1S/C36H37F2NO6/c1-33-13-12-24(41)15-27(33)28(37)16-26-25-17-31-36(30(43)19-40,34(25,2)18-29(42)35(26,33)38)45-32(44-31)22-10-8-20(9-11-22)6-7-21-4-3-5-23(39)14-21/h3-15,25-26,28-29,31-32,40,42H,16-19,39H2,1-2H3/b7-6+/t25-,26?,28-,29-,31+,32-,33-,34-,35-,36+/m0/s1.

What are the key properties of (2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]phenyl]-12,19-difluoro-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?

(2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]phenyl]-12,19-difluoro-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 617.69 g/mol, XLogP of 5.08, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[(E)-2-(3-aminophenyl)ethenyl]phenyl]-12,19-difluoro-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 166024612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).