S-(dimethylcarbamoyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-thiophen-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate

About S-(dimethylcarbamoyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-thiophen-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate

S-(dimethylcarbamoyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-thiophen-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate (PubChem CID 58529111) has the molecular formula C28H31F2NO6S2 and a molecular weight of 579.69 g/mol. Its IUPAC name is S-(dimethylcarbamoyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-thiophen-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate.

Molecular Properties

Compound Name	S-(dimethylcarbamoyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-thiophen-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
PubChem CID	58529111
Molecular Formula	C28H31F2NO6S2
Molecular Weight	579.69 g/mol
Exact Mass	579.16
IUPAC Name	S-(dimethylcarbamoyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-thiophen-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate
SMILES	CN(C)C(=O)SC(=O)[C@@]12OC(c3cccs3)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C
InChI	InChI=1S/C28H31F2NO6S2/c1-25-8-7-14(32)10-17(25)18(29)11-16-15-12-21-28(23(34)39-24(35)31(3)4,26(15,2)13-20(33)27(16,25)30)37-22(36-21)19-6-5-9-38-19/h5-10,15-16,18,20-22,33H,11-13H2,1-4H3/t15-,16-,18-,20-,21+,22?,25-,26-,27-,28-/m0/s1
InChIKey	YDAYAZLCQFJKKT-MFISCCSBSA-N
XLogP	4.77
TPSA	93.14 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	2
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.69
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of S-(dimethylcarbamoyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-thiophen-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate?

The IUPAC name of S-(dimethylcarbamoyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-thiophen-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate (CID 58529111) is S-(dimethylcarbamoyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-thiophen-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate.

What is the SMILES notation for S-(dimethylcarbamoyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-thiophen-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate?

The canonical SMILES for S-(dimethylcarbamoyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-thiophen-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate is CN(C)C(=O)SC(=O)[C@@]12OC(c3cccs3)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C.

What is the InChIKey of S-(dimethylcarbamoyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-thiophen-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate?

The InChIKey is YDAYAZLCQFJKKT-MFISCCSBSA-N. The full InChI is InChI=1S/C28H31F2NO6S2/c1-25-8-7-14(32)10-17(25)18(29)11-16-15-12-21-28(23(34)39-24(35)31(3)4,26(15,2)13-20(33)27(16,25)30)37-22(36-21)19-6-5-9-38-19/h5-10,15-16,18,20-22,33H,11-13H2,1-4H3/t15-,16-,18-,20-,21+,22?,25-,26-,27-,28-/m0/s1.

What are the key properties of S-(dimethylcarbamoyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-thiophen-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate?

S-(dimethylcarbamoyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-thiophen-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate has a molecular weight of 579.69 g/mol, XLogP of 4.77, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for S-(dimethylcarbamoyl) (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-thiophen-2-yl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-8-carbothioate is sourced from PubChem (CID 58529111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).