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

C30H34F2O6S — CID 170738611

About (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-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)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (PubChem CID 170738611) has the molecular formula C30H34F2O6S and a molecular weight of 560.66 g/mol. Its IUPAC name is (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-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)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one
• PubChem CID: 170738611
• Molecular Formula: C30H34F2O6S
• Molecular Weight: 560.66 g/mol
• Exact Mass: 560.20
• IUPAC Name: (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-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=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5cc6c(s5)CCCC6)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F
• InChI: InChI=1S/C30H34F2O6S/c1-27-8-7-16(34)10-19(27)20(31)11-18-17-12-25-30(24(36)14-33,28(17,2)13-23(35)29(18,27)32)38-26(37-25)22-9-15-5-3-4-6-21(15)39-22/h7-10,17-18,20,23,25-26,33,35H,3-6,11-14H2,1-2H3/t17-,18-,20-,23-,25+,26+,27-,28-,29-,30+/m0/s1
• InChIKey: STLLXBCGEOYSNL-ZYZGWHDNSA-N
• XLogP: 4.27
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.66
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-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)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one (CID 170738611) is (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-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)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-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)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-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=C1[C@@H](F)C[C@H]1[C@@H]3C[C@H]4O[C@@H](c5cc6c(s5)CCCC6)O[C@@]4(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F.

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

The InChIKey is STLLXBCGEOYSNL-ZYZGWHDNSA-N. The full InChI is InChI=1S/C30H34F2O6S/c1-27-8-7-16(34)10-19(27)20(31)11-18-17-12-25-30(24(36)14-33,28(17,2)13-23(35)29(18,27)32)38-26(37-25)22-9-15-5-3-4-6-21(15)39-22/h7-10,17-18,20,23,25-26,33,35H,3-6,11-14H2,1-2H3/t17-,18-,20-,23-,25+,26+,27-,28-,29-,30+/m0/s1.

What are the key properties of (1S,2S,4R,6R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-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)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one has a molecular weight of 560.66 g/mol, XLogP of 4.27, 3 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)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one is sourced from PubChem (CID 170738611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).