S-(2-oxooxolan-3-yl) (1S,2S,4S,8R,9S,11S,12R,13S)-6-[(4-chlorophenyl)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-14,18-diene-8-carbothioate

C32H34ClF2NO6S — CID 123527329

IUPACS-(2-oxooxolan-3-yl) (1S,2S,4S,8R,9S,11S,12R,13S)-6-[(4-chlorophenyl)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-14,18-diene-8-carbothioate
SMILESC[C@]12C=CC(=O)CC1=C(F)C[C@H]1[C@@H]3C[C@H]4CN(Cc5ccc(Cl)cc5)O[C@@]4(C(=O)SC4CCOC4=O)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C32H34ClF2NO6S/c1-29-9-7-20(37)12-23(29)24(34)13-22-21-11-18-16-36(15-17-3-5-19(33)6-4-17)42-32(18,28(40)43-25-8-10-41-27(25)39)30(21,2)14-26(38)31(22,29)35/h3-7,9,18,21-22,25-26,38H,8,10-16H2,1-2H3/t18-,21-,22-,25?,26-,29-,30-,31-,32-/m0/s1
InChIKeySWNOARLSCGAACK-KTFBNAATSA-N
MW634.14 g/mol
LogP5.30
Rot. Bonds4

About S-(2-oxooxolan-3-yl) (1S,2S,4S,8R,9S,11S,12R,13S)-6-[(4-chlorophenyl)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-14,18-diene-8-carbothioate

S-(2-oxooxolan-3-yl) (1S,2S,4S,8R,9S,11S,12R,13S)-6-[(4-chlorophenyl)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-14,18-diene-8-carbothioate (PubChem CID 123527329) has the molecular formula C32H34ClF2NO6S and a molecular weight of 634.14 g/mol. Its IUPAC name is S-(2-oxooxolan-3-yl) (1S,2S,4S,8R,9S,11S,12R,13S)-6-[(4-chlorophenyl)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-14,18-diene-8-carbothioate.

Molecular Properties

Compound NameS-(2-oxooxolan-3-yl) (1S,2S,4S,8R,9S,11S,12R,13S)-6-[(4-chlorophenyl)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-14,18-diene-8-carbothioate
PubChem CID123527329
Molecular FormulaC32H34ClF2NO6S
Molecular Weight634.14 g/mol
Exact Mass633.18
IUPAC NameS-(2-oxooxolan-3-yl) (1S,2S,4S,8R,9S,11S,12R,13S)-6-[(4-chlorophenyl)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-14,18-diene-8-carbothioate
SMILESC[C@]12C=CC(=O)CC1=C(F)C[C@H]1[C@@H]3C[C@H]4CN(Cc5ccc(Cl)cc5)O[C@@]4(C(=O)SC4CCOC4=O)[C@@]3(C)C[C@H](O)[C@@]12F
InChIInChI=1S/C32H34ClF2NO6S/c1-29-9-7-20(37)12-23(29)24(34)13-22-21-11-18-16-36(15-17-3-5-19(33)6-4-17)42-32(18,28(40)43-25-8-10-41-27(25)39)30(21,2)14-26(38)31(22,29)35/h3-7,9,18,21-22,25-26,38H,8,10-16H2,1-2H3/t18-,21-,22-,25?,26-,29-,30-,31-,32-/m0/s1
InChIKeySWNOARLSCGAACK-KTFBNAATSA-N
XLogP5.30
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.14
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze S-(2-oxooxolan-3-yl) (1S,2S,4S,8R,9S,11S,12R,13S)-6-[(4-chlorophenyl)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-14,18-diene-8-carbothioate with MolForge

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Related Compounds

S-(chloromethyl) (1S,2S,4S,8R,9S,11S,12R,13S)-6-[(4-chlorophenyl)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-14,18-diene-8-carbothioate
CID 123720768
(1S,2S,4S,8R,9S,11S,12R,13S)-6-[(4-chlorophenyl)methyl]-12,19-difluoro-11-hydroxy-9,13-dimethyl-8-(2-methylsulfanylacetyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one
CID 123267178
(1S,2S,4S,8R,9S,11S,12R,13S)-12,19-difluoro-6-(furan-3-ylmethyl)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one
CID 123512445
[2-[(1S,2S,4S,8R,9S,11S,12R,13S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-8-yl]-2-oxoethyl] acetate
CID 123526100
(8S,9S,13S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-8-propanoyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,18-dien-16-one
CID 54373649
[(9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11-hydroxy-17-(hydroxymethylsulfanylcarbonyl)-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 91142873
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-(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
(9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 91059080
[(8S,9R,10S,11S,13S,14S,16S)-17-(2-chloroacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] propanoate
CID 91358129
(8S,9R,10S,11S,13S,14S,16R,17R)-17-acetyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-4,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 91176728
S-(fluoromethyl) (1S,2S,4S,8R,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-(quinolin-7-ylmethyl)-7-oxa-6-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
CID 134305186

Frequently Asked Questions

What is the IUPAC name of S-(2-oxooxolan-3-yl) (1S,2S,4S,8R,9S,11S,12R,13S)-6-[(4-chlorophenyl)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-14,18-diene-8-carbothioate?
The IUPAC name of S-(2-oxooxolan-3-yl) (1S,2S,4S,8R,9S,11S,12R,13S)-6-[(4-chlorophenyl)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-14,18-diene-8-carbothioate (CID 123527329) is S-(2-oxooxolan-3-yl) (1S,2S,4S,8R,9S,11S,12R,13S)-6-[(4-chlorophenyl)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-14,18-diene-8-carbothioate.
What is the SMILES notation for S-(2-oxooxolan-3-yl) (1S,2S,4S,8R,9S,11S,12R,13S)-6-[(4-chlorophenyl)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-14,18-diene-8-carbothioate?
The canonical SMILES for S-(2-oxooxolan-3-yl) (1S,2S,4S,8R,9S,11S,12R,13S)-6-[(4-chlorophenyl)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-14,18-diene-8-carbothioate is C[C@]12C=CC(=O)CC1=C(F)C[C@H]1[C@@H]3C[C@H]4CN(Cc5ccc(Cl)cc5)O[C@@]4(C(=O)SC4CCOC4=O)[C@@]3(C)C[C@H](O)[C@@]12F.
What is the InChIKey of S-(2-oxooxolan-3-yl) (1S,2S,4S,8R,9S,11S,12R,13S)-6-[(4-chlorophenyl)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-14,18-diene-8-carbothioate?
The InChIKey is SWNOARLSCGAACK-KTFBNAATSA-N. The full InChI is InChI=1S/C32H34ClF2NO6S/c1-29-9-7-20(37)12-23(29)24(34)13-22-21-11-18-16-36(15-17-3-5-19(33)6-4-17)42-32(18,28(40)43-25-8-10-41-27(25)39)30(21,2)14-26(38)31(22,29)35/h3-7,9,18,21-22,25-26,38H,8,10-16H2,1-2H3/t18-,21-,22-,25?,26-,29-,30-,31-,32-/m0/s1.
What are the key properties of S-(2-oxooxolan-3-yl) (1S,2S,4S,8R,9S,11S,12R,13S)-6-[(4-chlorophenyl)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-14,18-diene-8-carbothioate?
S-(2-oxooxolan-3-yl) (1S,2S,4S,8R,9S,11S,12R,13S)-6-[(4-chlorophenyl)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-14,18-diene-8-carbothioate has a molecular weight of 634.14 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-oxooxolan-3-yl) (1S,2S,4S,8R,9S,11S,12R,13S)-6-[(4-chlorophenyl)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-14,18-diene-8-carbothioate is sourced from PubChem (CID 123527329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).