(4S,8S,11S,12R)-12-fluoro-11-hydroxy-9,13-dimethyl-8-(2-quinolin-2-ylsulfanylacetyl)spiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,1'-cyclopentane]-16-one

C35H38FNO5S — CID 173468196

IUPAC(4S,8S,11S,12R)-12-fluoro-11-hydroxy-9,13-dimethyl-8-(2-quinolin-2-ylsulfanylacetyl)spiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,1'-cyclopentane]-16-one
SMILESCC12C[C@H](O)[C@@]3(F)C(CCC4=CC(=O)C=CC43C)C1C[C@@H]1OC3(CCCC3)O[C@]12C(=O)CSc1ccc2ccccc2n1
InChIInChI=1S/C35H38FNO5S/c1-31-16-13-23(38)17-22(31)10-11-24-25-18-29-35(42-33(41-29)14-5-6-15-33,32(25,2)19-27(39)34(24,31)36)28(40)20-43-30-12-9-21-7-3-4-8-26(21)37-30/h3-4,7-9,12-13,16-17,24-25,27,29,39H,5-6,10-11,14-15,18-20H2,1-2H3/t24?,25?,27-,29-,31?,32?,34-,35+/m0/s1
InChIKeyQOKUHASCSTYBKA-CMAWCTPWSA-N
MW603.76 g/mol
LogP6.30
Rot. Bonds4

About (4S,8S,11S,12R)-12-fluoro-11-hydroxy-9,13-dimethyl-8-(2-quinolin-2-ylsulfanylacetyl)spiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,1'-cyclopentane]-16-one

(4S,8S,11S,12R)-12-fluoro-11-hydroxy-9,13-dimethyl-8-(2-quinolin-2-ylsulfanylacetyl)spiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,1'-cyclopentane]-16-one (PubChem CID 173468196) has the molecular formula C35H38FNO5S and a molecular weight of 603.76 g/mol. Its IUPAC name is (4S,8S,11S,12R)-12-fluoro-11-hydroxy-9,13-dimethyl-8-(2-quinolin-2-ylsulfanylacetyl)spiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,1'-cyclopentane]-16-one.

Molecular Properties

Compound Name(4S,8S,11S,12R)-12-fluoro-11-hydroxy-9,13-dimethyl-8-(2-quinolin-2-ylsulfanylacetyl)spiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,1'-cyclopentane]-16-one
PubChem CID173468196
Molecular FormulaC35H38FNO5S
Molecular Weight603.76 g/mol
Exact Mass603.25
IUPAC Name(4S,8S,11S,12R)-12-fluoro-11-hydroxy-9,13-dimethyl-8-(2-quinolin-2-ylsulfanylacetyl)spiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,1'-cyclopentane]-16-one
SMILESCC12C[C@H](O)[C@@]3(F)C(CCC4=CC(=O)C=CC43C)C1C[C@@H]1OC3(CCCC3)O[C@]12C(=O)CSc1ccc2ccccc2n1
InChIInChI=1S/C35H38FNO5S/c1-31-16-13-23(38)17-22(31)10-11-24-25-18-29-35(42-33(41-29)14-5-6-15-33,32(25,2)19-27(39)34(24,31)36)28(40)20-43-30-12-9-21-7-3-4-8-26(21)37-30/h3-4,7-9,12-13,16-17,24-25,27,29,39H,5-6,10-11,14-15,18-20H2,1-2H3/t24?,25?,27-,29-,31?,32?,34-,35+/m0/s1
InChIKeyQOKUHASCSTYBKA-CMAWCTPWSA-N
XLogP6.30
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.76
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S,8S,11S,12R)-12-fluoro-11-hydroxy-9,13-dimethyl-8-(2-quinolin-2-ylsulfanylacetyl)spiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,1'-cyclopentane]-16-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,8S,11S,12R)-12-fluoro-11-hydroxy-9,13-dimethyl-8-(2-quinolin-2-ylsulfanylacetyl)spiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,1'-cyclopentane]-16-one?
The IUPAC name of (4S,8S,11S,12R)-12-fluoro-11-hydroxy-9,13-dimethyl-8-(2-quinolin-2-ylsulfanylacetyl)spiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,1'-cyclopentane]-16-one (CID 173468196) is (4S,8S,11S,12R)-12-fluoro-11-hydroxy-9,13-dimethyl-8-(2-quinolin-2-ylsulfanylacetyl)spiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,1'-cyclopentane]-16-one.
What is the SMILES notation for (4S,8S,11S,12R)-12-fluoro-11-hydroxy-9,13-dimethyl-8-(2-quinolin-2-ylsulfanylacetyl)spiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,1'-cyclopentane]-16-one?
The canonical SMILES for (4S,8S,11S,12R)-12-fluoro-11-hydroxy-9,13-dimethyl-8-(2-quinolin-2-ylsulfanylacetyl)spiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,1'-cyclopentane]-16-one is CC12C[C@H](O)[C@@]3(F)C(CCC4=CC(=O)C=CC43C)C1C[C@@H]1OC3(CCCC3)O[C@]12C(=O)CSc1ccc2ccccc2n1.
What is the InChIKey of (4S,8S,11S,12R)-12-fluoro-11-hydroxy-9,13-dimethyl-8-(2-quinolin-2-ylsulfanylacetyl)spiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,1'-cyclopentane]-16-one?
The InChIKey is QOKUHASCSTYBKA-CMAWCTPWSA-N. The full InChI is InChI=1S/C35H38FNO5S/c1-31-16-13-23(38)17-22(31)10-11-24-25-18-29-35(42-33(41-29)14-5-6-15-33,32(25,2)19-27(39)34(24,31)36)28(40)20-43-30-12-9-21-7-3-4-8-26(21)37-30/h3-4,7-9,12-13,16-17,24-25,27,29,39H,5-6,10-11,14-15,18-20H2,1-2H3/t24?,25?,27-,29-,31?,32?,34-,35+/m0/s1.
What are the key properties of (4S,8S,11S,12R)-12-fluoro-11-hydroxy-9,13-dimethyl-8-(2-quinolin-2-ylsulfanylacetyl)spiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,1'-cyclopentane]-16-one?
(4S,8S,11S,12R)-12-fluoro-11-hydroxy-9,13-dimethyl-8-(2-quinolin-2-ylsulfanylacetyl)spiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,1'-cyclopentane]-16-one has a molecular weight of 603.76 g/mol, XLogP of 6.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8S,11S,12R)-12-fluoro-11-hydroxy-9,13-dimethyl-8-(2-quinolin-2-ylsulfanylacetyl)spiro[5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-diene-6,1'-cyclopentane]-16-one is sourced from PubChem (CID 173468196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).