(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[4-[(3-aminophenyl)methyl]phenyl]-12-(fluoromethyl)-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

About (1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[4-[(3-aminophenyl)methyl]phenyl]-12-(fluoromethyl)-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-[4-[(3-aminophenyl)methyl]phenyl]-12-(fluoromethyl)-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 139443252) has the molecular formula C36H40FNO6 and a molecular weight of 601.72 g/mol. Its IUPAC name is (1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[4-[(3-aminophenyl)methyl]phenyl]-12-(fluoromethyl)-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-[4-[(3-aminophenyl)methyl]phenyl]-12-(fluoromethyl)-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	139443252
Molecular Formula	C36H40FNO6
Molecular Weight	601.72 g/mol
Exact Mass	601.28
IUPAC Name	(1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[4-[(3-aminophenyl)methyl]phenyl]-12-(fluoromethyl)-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](c5ccc(Cc6cccc(N)c6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12CF
InChI	InChI=1S/C36H40FNO6/c1-33-13-12-26(40)16-24(33)10-11-27-28-17-31-36(30(42)19-39,34(28,2)18-29(41)35(27,33)20-37)44-32(43-31)23-8-6-21(7-9-23)14-22-4-3-5-25(38)15-22/h3-9,12-13,15-16,27-29,31-32,39,41H,10-11,14,17-20,38H2,1-2H3/t27-,28-,29-,31+,32+,33-,34-,35+,36+/m0/s1
InChIKey	RGXVPEJINMGDHB-OOLMCWISSA-N
XLogP	4.80
TPSA	119.08 Å²
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	601.72
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[4-[(3-aminophenyl)methyl]phenyl]-12-(fluoromethyl)-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-[4-[(3-aminophenyl)methyl]phenyl]-12-(fluoromethyl)-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 139443252) is (1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[4-[(3-aminophenyl)methyl]phenyl]-12-(fluoromethyl)-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-[4-[(3-aminophenyl)methyl]phenyl]-12-(fluoromethyl)-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-[4-[(3-aminophenyl)methyl]phenyl]-12-(fluoromethyl)-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](c5ccc(Cc6cccc(N)c6)cc5)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12CF.

What is the InChIKey of (1S,2S,4R,6R,8S,9S,11S,12R,13S)-6-[4-[(3-aminophenyl)methyl]phenyl]-12-(fluoromethyl)-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 RGXVPEJINMGDHB-OOLMCWISSA-N. The full InChI is InChI=1S/C36H40FNO6/c1-33-13-12-26(40)16-24(33)10-11-27-28-17-31-36(30(42)19-39,34(28,2)18-29(41)35(27,33)20-37)44-32(43-31)23-8-6-21(7-9-23)14-22-4-3-5-25(38)15-22/h3-9,12-13,15-16,27-29,31-32,39,41H,10-11,14,17-20,38H2,1-2H3/t27-,28-,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-[4-[(3-aminophenyl)methyl]phenyl]-12-(fluoromethyl)-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-[4-[(3-aminophenyl)methyl]phenyl]-12-(fluoromethyl)-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 601.72 g/mol, XLogP of 4.80, 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,12R,13S)-6-[4-[(3-aminophenyl)methyl]phenyl]-12-(fluoromethyl)-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 139443252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).