(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(2-ethylbutyl)-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

C28H38F3NO4 — CID 134305163

IUPAC(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(2-ethylbutyl)-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCCC(CC)CN1C[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)CF)O1
InChIInChI=1S/C28H38F3NO4/c1-5-16(6-2)14-32-15-17-9-19-20-11-22(30)21-10-18(33)7-8-25(21,3)27(20,31)23(34)12-26(19,4)28(17,36-32)24(35)13-29/h7-8,10,16-17,19-20,22-23,34H,5-6,9,11-15H2,1-4H3/t17-,19-,20-,22-,23-,25-,26-,27-,28-/m0/s1
InChIKeyJTAFTHKKXQOCMW-ZXHMURTDSA-N
MW509.61 g/mol
LogP4.49
Rot. Bonds6

About (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(2-ethylbutyl)-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one

(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(2-ethylbutyl)-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 134305163) has the molecular formula C28H38F3NO4 and a molecular weight of 509.61 g/mol. Its IUPAC name is (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(2-ethylbutyl)-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.

Molecular Properties

Compound Name(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(2-ethylbutyl)-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
PubChem CID134305163
Molecular FormulaC28H38F3NO4
Molecular Weight509.61 g/mol
Exact Mass509.28
IUPAC Name(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(2-ethylbutyl)-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
SMILESCCC(CC)CN1C[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)CF)O1
InChIInChI=1S/C28H38F3NO4/c1-5-16(6-2)14-32-15-17-9-19-20-11-22(30)21-10-18(33)7-8-25(21,3)27(20,31)23(34)12-26(19,4)28(17,36-32)24(35)13-29/h7-8,10,16-17,19-20,22-23,34H,5-6,9,11-15H2,1-4H3/t17-,19-,20-,22-,23-,25-,26-,27-,28-/m0/s1
InChIKeyJTAFTHKKXQOCMW-ZXHMURTDSA-N
XLogP4.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(2-ethylbutyl)-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one with MolForge

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Related Compounds

8-(2-chloroacetyl)-12,19-difluoro-6-(furan-3-ylmethyl)-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 76719201
S-(fluoromethyl) (1S,2S,4S,8R,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-[(3S)-2-methylpentan-3-yl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
CID 134305174
S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-[(5-chlorothiophen-2-yl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
CID 66546157
(1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[[4-(trifluoromethoxy)phenyl]methyl]-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 58187853
S-(fluoromethyl) (1S,2S,4S,8R,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-6-[(3-methylphenyl)methyl]-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
CID 134305189
(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(4-acetylphenyl)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 129233436
S-(cyanomethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-6-(furan-3-ylmethyl)-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
CID 58187793
[2-[6-(4-chlorophenyl)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethyl] propanoate
CID 123216371
sodium;(1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-phenyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carboxylic acid;(1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-phenyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one;hydroxide
CID 157071688
(1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(3-pyridin-3-ylpropyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 66548449
methyl 4-[(1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-6-yl]benzoate
CID 66548101
(1S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-[4-(trifluoromethoxy)phenyl]-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
CID 134316611

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(2-ethylbutyl)-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The IUPAC name of (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(2-ethylbutyl)-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 134305163) is (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(2-ethylbutyl)-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one.
What is the SMILES notation for (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(2-ethylbutyl)-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The canonical SMILES for (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(2-ethylbutyl)-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is CCC(CC)CN1C[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)CF)O1.
What is the InChIKey of (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(2-ethylbutyl)-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
The InChIKey is JTAFTHKKXQOCMW-ZXHMURTDSA-N. The full InChI is InChI=1S/C28H38F3NO4/c1-5-16(6-2)14-32-15-17-9-19-20-11-22(30)21-10-18(33)7-8-25(21,3)27(20,31)23(34)12-26(19,4)28(17,36-32)24(35)13-29/h7-8,10,16-17,19-20,22-23,34H,5-6,9,11-15H2,1-4H3/t17-,19-,20-,22-,23-,25-,26-,27-,28-/m0/s1.
What are the key properties of (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(2-ethylbutyl)-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one?
(1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(2-ethylbutyl)-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 509.61 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,8R,9S,11S,12R,13S,19S)-6-(2-ethylbutyl)-12,19-difluoro-8-(2-fluoroacetyl)-11-hydroxy-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 134305163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).