(1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[(1S)-1-(3-aminophenyl)ethyl]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

C36H39F2NO6 — CID 134492025

About (1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[(1S)-1-(3-aminophenyl)ethyl]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

(1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[(1S)-1-(3-aminophenyl)ethyl]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 134492025) has the molecular formula C36H39F2NO6 and a molecular weight of 619.71 g/mol. Its IUPAC name is (1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[(1S)-1-(3-aminophenyl)ethyl]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: (1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[(1S)-1-(3-aminophenyl)ethyl]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: 134492025
• Molecular Formula: C36H39F2NO6
• Molecular Weight: 619.71 g/mol
• Exact Mass: 619.27
• IUPAC Name: (1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[(1S)-1-(3-aminophenyl)ethyl]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@@H](c1ccc([C@H]2O[C@@H]3C[C@H]4[C@@H]5C[C@H](F)C6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@]4(C)[C@]3(C(=O)CO)O2)cc1)c1cccc(N)c1
• InChI: InChI=1S/C36H39F2NO6/c1-19(22-5-4-6-23(39)13-22)20-7-9-21(10-8-20)32-44-31-16-25-26-15-28(37)27-14-24(41)11-12-33(27,2)35(26,38)29(42)17-34(25,3)36(31,45-32)30(43)18-40/h4-14,19,25-26,28-29,31-32,40,42H,15-18,39H2,1-3H3/t19-,25-,26-,28-,29-,31+,32-,33-,34-,35-,36+/m0/s1
• InChIKey: QOSRQKJZZAEYCI-KXTYPQMKSA-N
• XLogP: 5.06
• 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	619.71
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[(1S)-1-(3-aminophenyl)ethyl]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 (1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[(1S)-1-(3-aminophenyl)ethyl]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 134492025) is (1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[(1S)-1-(3-aminophenyl)ethyl]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 (1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[(1S)-1-(3-aminophenyl)ethyl]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 (1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[(1S)-1-(3-aminophenyl)ethyl]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@@H](c1ccc([C@H]2O[C@@H]3C[C@H]4[C@@H]5C[C@H](F)C6=CC(=O)C=C[C@]6(C)[C@@]5(F)[C@@H](O)C[C@]4(C)[C@]3(C(=O)CO)O2)cc1)c1cccc(N)c1.

What is the InChIKey of (1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[(1S)-1-(3-aminophenyl)ethyl]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 QOSRQKJZZAEYCI-KXTYPQMKSA-N. The full InChI is InChI=1S/C36H39F2NO6/c1-19(22-5-4-6-23(39)13-22)20-7-9-21(10-8-20)32-44-31-16-25-26-15-28(37)27-14-24(41)11-12-33(27,2)35(26,38)29(42)17-34(25,3)36(31,45-32)30(43)18-40/h4-14,19,25-26,28-29,31-32,40,42H,15-18,39H2,1-3H3/t19-,25-,26-,28-,29-,31+,32-,33-,34-,35-,36+/m0/s1.

What are the key properties of (1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[(1S)-1-(3-aminophenyl)ethyl]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?

(1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[(1S)-1-(3-aminophenyl)ethyl]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 619.71 g/mol, XLogP of 5.06, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4R,6S,8S,9S,11S,12R,13S,19S)-6-[4-[(1S)-1-(3-aminophenyl)ethyl]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 134492025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).