(1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-8-[2-(4-aminophenoxy)acetyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C31H37F2NO6 — CID 134507146

About (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-8-[2-(4-aminophenoxy)acetyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-propyl-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,19S)-8-[2-(4-aminophenoxy)acetyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 134507146) has the molecular formula C31H37F2NO6 and a molecular weight of 557.63 g/mol. Its IUPAC name is (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-8-[2-(4-aminophenoxy)acetyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-propyl-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,19S)-8-[2-(4-aminophenoxy)acetyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• PubChem CID: 134507146
• Molecular Formula: C31H37F2NO6
• Molecular Weight: 557.63 g/mol
• Exact Mass: 557.26
• IUPAC Name: (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-8-[2-(4-aminophenoxy)acetyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• SMILES: CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COc2ccc(N)cc2)O1
• InChI: InChI=1S/C31H37F2NO6/c1-4-5-27-39-26-14-20-21-13-23(32)22-12-18(35)10-11-28(22,2)30(21,33)24(36)15-29(20,3)31(26,40-27)25(37)16-38-19-8-6-17(34)7-9-19/h6-12,20-21,23-24,26-27,36H,4-5,13-16,34H2,1-3H3/t20-,21-,23-,24-,26+,27+,28-,29-,30-,31+/m0/s1
• InChIKey: GRHPPGYNDIZMRF-DMUXHRARSA-N
• XLogP: 4.43
• TPSA: 108.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.63
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-8-[2-(4-aminophenoxy)acetyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-propyl-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,19S)-8-[2-(4-aminophenoxy)acetyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 134507146) is (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-8-[2-(4-aminophenoxy)acetyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-propyl-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,19S)-8-[2-(4-aminophenoxy)acetyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-propyl-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,19S)-8-[2-(4-aminophenoxy)acetyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COc2ccc(N)cc2)O1.

What is the InChIKey of (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-8-[2-(4-aminophenoxy)acetyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?

The InChIKey is GRHPPGYNDIZMRF-DMUXHRARSA-N. The full InChI is InChI=1S/C31H37F2NO6/c1-4-5-27-39-26-14-20-21-13-23(32)22-12-18(35)10-11-28(22,2)30(21,33)24(36)15-29(20,3)31(26,40-27)25(37)16-38-19-8-6-17(34)7-9-19/h6-12,20-21,23-24,26-27,36H,4-5,13-16,34H2,1-3H3/t20-,21-,23-,24-,26+,27+,28-,29-,30-,31+/m0/s1.

What are the key properties of (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-8-[2-(4-aminophenoxy)acetyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-propyl-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,19S)-8-[2-(4-aminophenoxy)acetyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 557.63 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-8-[2-(4-aminophenoxy)acetyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 134507146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).