(1S,2S,4R,6S,8S,9S,11S,13R)-6-[3-[(3-aminophenyl)sulfanylmethyl]-2-fluoro-6-methylphenyl]-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

C36H40FNO6S — CID 165145256

IUPAC(1S,2S,4R,6S,8S,9S,11S,13R)-6-[3-[(3-aminophenyl)sulfanylmethyl]-2-fluoro-6-methylphenyl]-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
SMILESCc1ccc(CSc2cccc(N)c2)c(F)c1[C@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)C4C(O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIInChI=1S/C36H40FNO6S/c1-19-7-8-20(18-45-24-6-4-5-22(38)14-24)32(37)30(19)33-43-29-15-26-25-10-9-21-13-23(40)11-12-34(21,2)31(25)27(41)16-35(26,3)36(29,44-33)28(42)17-39/h4-8,11-14,25-27,29,31,33,39,41H,9-10,15-18,38H2,1-3H3/t25-,26-,27?,29+,31?,33-,34-,35-,36+/m0/s1
InChIKeyXJYXKPPHCMIIIT-HMVOHWMWSA-N
MW633.78 g/mol
LogP5.61
Rot. Bonds6

About (1S,2S,4R,6S,8S,9S,11S,13R)-6-[3-[(3-aminophenyl)sulfanylmethyl]-2-fluoro-6-methylphenyl]-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,6S,8S,9S,11S,13R)-6-[3-[(3-aminophenyl)sulfanylmethyl]-2-fluoro-6-methylphenyl]-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 165145256) has the molecular formula C36H40FNO6S and a molecular weight of 633.78 g/mol. Its IUPAC name is (1S,2S,4R,6S,8S,9S,11S,13R)-6-[3-[(3-aminophenyl)sulfanylmethyl]-2-fluoro-6-methylphenyl]-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,6S,8S,9S,11S,13R)-6-[3-[(3-aminophenyl)sulfanylmethyl]-2-fluoro-6-methylphenyl]-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 CID165145256
Molecular FormulaC36H40FNO6S
Molecular Weight633.78 g/mol
Exact Mass633.26
IUPAC Name(1S,2S,4R,6S,8S,9S,11S,13R)-6-[3-[(3-aminophenyl)sulfanylmethyl]-2-fluoro-6-methylphenyl]-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
SMILESCc1ccc(CSc2cccc(N)c2)c(F)c1[C@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)C4C(O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIInChI=1S/C36H40FNO6S/c1-19-7-8-20(18-45-24-6-4-5-22(38)14-24)32(37)30(19)33-43-29-15-26-25-10-9-21-13-23(40)11-12-34(21,2)31(25)27(41)16-35(26,3)36(29,44-33)28(42)17-39/h4-8,11-14,25-27,29,31,33,39,41H,9-10,15-18,38H2,1-3H3/t25-,26-,27?,29+,31?,33-,34-,35-,36+/m0/s1
InChIKeyXJYXKPPHCMIIIT-HMVOHWMWSA-N
XLogP5.61
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.78
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2S,4R,6S,8S,9S,11S,13R)-6-[3-[(3-aminophenyl)sulfanylmethyl]-2-fluoro-6-methylphenyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,6S,8S,9S,11S,13R)-6-[3-[(3-aminophenyl)sulfanylmethyl]-2-fluoro-6-methylphenyl]-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,6S,8S,9S,11S,13R)-6-[3-[(3-aminophenyl)sulfanylmethyl]-2-fluoro-6-methylphenyl]-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 165145256) is (1S,2S,4R,6S,8S,9S,11S,13R)-6-[3-[(3-aminophenyl)sulfanylmethyl]-2-fluoro-6-methylphenyl]-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,6S,8S,9S,11S,13R)-6-[3-[(3-aminophenyl)sulfanylmethyl]-2-fluoro-6-methylphenyl]-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,6S,8S,9S,11S,13R)-6-[3-[(3-aminophenyl)sulfanylmethyl]-2-fluoro-6-methylphenyl]-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 Cc1ccc(CSc2cccc(N)c2)c(F)c1[C@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)C4C(O)C[C@]3(C)[C@]2(C(=O)CO)O1.
What is the InChIKey of (1S,2S,4R,6S,8S,9S,11S,13R)-6-[3-[(3-aminophenyl)sulfanylmethyl]-2-fluoro-6-methylphenyl]-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 XJYXKPPHCMIIIT-HMVOHWMWSA-N. The full InChI is InChI=1S/C36H40FNO6S/c1-19-7-8-20(18-45-24-6-4-5-22(38)14-24)32(37)30(19)33-43-29-15-26-25-10-9-21-13-23(40)11-12-34(21,2)31(25)27(41)16-35(26,3)36(29,44-33)28(42)17-39/h4-8,11-14,25-27,29,31,33,39,41H,9-10,15-18,38H2,1-3H3/t25-,26-,27?,29+,31?,33-,34-,35-,36+/m0/s1.
What are the key properties of (1S,2S,4R,6S,8S,9S,11S,13R)-6-[3-[(3-aminophenyl)sulfanylmethyl]-2-fluoro-6-methylphenyl]-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,6S,8S,9S,11S,13R)-6-[3-[(3-aminophenyl)sulfanylmethyl]-2-fluoro-6-methylphenyl]-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 633.78 g/mol, XLogP of 5.61, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,6S,8S,9S,11S,13R)-6-[3-[(3-aminophenyl)sulfanylmethyl]-2-fluoro-6-methylphenyl]-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 165145256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).