(1R,2S,5R)-3-[(4S,8aS)-4-fluoro-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-fluoro-2-hydroxyethyl)-1-(furan-2-carbonyloxy)-2,5-dimethylcyclopentane-1-carbothioic S-acid

C26H30F2O6S — CID 163427501

IUPAC(1R,2S,5R)-3-[(4S,8aS)-4-fluoro-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-fluoro-2-hydroxyethyl)-1-(furan-2-carbonyloxy)-2,5-dimethylcyclopentane-1-carbothioic S-acid
SMILESC[C@@H]1CC(C2C[C@H](F)C3=CC(=O)C=C[C@]3(C)C2)[C@](C)(CC(O)F)[C@@]1(OC(=O)c1ccco1)C(=O)S
InChIInChI=1S/C26H30F2O6S/c1-14-9-17(15-10-19(27)18-11-16(29)6-7-24(18,2)12-15)25(3,13-21(28)30)26(14,23(32)35)34-22(31)20-5-4-8-33-20/h4-8,11,14-15,17,19,21,30H,9-10,12-13H2,1-3H3,(H,32,35)/t14-,15?,17?,19+,21?,24-,25+,26+/m1/s1
InChIKeyANUADKKMYLBFAF-ANSNTFECSA-N
MW508.58 g/mol
LogP4.79
Rot. Bonds6

About (1R,2S,5R)-3-[(4S,8aS)-4-fluoro-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-fluoro-2-hydroxyethyl)-1-(furan-2-carbonyloxy)-2,5-dimethylcyclopentane-1-carbothioic S-acid

(1R,2S,5R)-3-[(4S,8aS)-4-fluoro-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-fluoro-2-hydroxyethyl)-1-(furan-2-carbonyloxy)-2,5-dimethylcyclopentane-1-carbothioic S-acid (PubChem CID 163427501) has the molecular formula C26H30F2O6S and a molecular weight of 508.58 g/mol. Its IUPAC name is (1R,2S,5R)-3-[(4S,8aS)-4-fluoro-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-fluoro-2-hydroxyethyl)-1-(furan-2-carbonyloxy)-2,5-dimethylcyclopentane-1-carbothioic S-acid.

Molecular Properties

Compound Name(1R,2S,5R)-3-[(4S,8aS)-4-fluoro-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-fluoro-2-hydroxyethyl)-1-(furan-2-carbonyloxy)-2,5-dimethylcyclopentane-1-carbothioic S-acid
PubChem CID163427501
Molecular FormulaC26H30F2O6S
Molecular Weight508.58 g/mol
Exact Mass508.17
IUPAC Name(1R,2S,5R)-3-[(4S,8aS)-4-fluoro-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-fluoro-2-hydroxyethyl)-1-(furan-2-carbonyloxy)-2,5-dimethylcyclopentane-1-carbothioic S-acid
SMILESC[C@@H]1CC(C2C[C@H](F)C3=CC(=O)C=C[C@]3(C)C2)[C@](C)(CC(O)F)[C@@]1(OC(=O)c1ccco1)C(=O)S
InChIInChI=1S/C26H30F2O6S/c1-14-9-17(15-10-19(27)18-11-16(29)6-7-24(18,2)12-15)25(3,13-21(28)30)26(14,23(32)35)34-22(31)20-5-4-8-33-20/h4-8,11,14-15,17,19,21,30H,9-10,12-13H2,1-3H3,(H,32,35)/t14-,15?,17?,19+,21?,24-,25+,26+/m1/s1
InChIKeyANUADKKMYLBFAF-ANSNTFECSA-N
XLogP4.79
TPSA93.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.58
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (1R,2S,5R)-3-[(4S,8aS)-4-fluoro-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-fluoro-2-hydroxyethyl)-1-(furan-2-carbonyloxy)-2,5-dimethylcyclopentane-1-carbothioic S-acid with MolForge

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Related Compounds

[(5R)-3-[(4S)-4-fluoro-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-fluoro-2-hydroxyethyl)-1-formyl-2,5-dimethylcyclopentyl] furan-2-carboxylate;methanethiol
CID 142272047
(6S,8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 11260328
(6S,8S,10R,13S,14S,16R,17R)-6-fluoro-17-(furan-2-carbonyloxy)-10,13,16-trimethyl-3-oxo-7,8,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 10205441
(10S,13S)-6,9-difluoro-17-(furan-2-carbonyloxy)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carbothioic S-acid
CID 90766406
[(1S,2S,8S,10S,11S,13R,14R,15S,17R)-8-fluoro-14-(fluoromethylsulfanylcarbonyl)-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.01,17.02,7.011,15]octadeca-3,6-dien-14-yl] furan-2-carboxylate
CID 10229682
[(6S,9R,13S,16R,17R)-6,9-difluoro-17-(fluoromethylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 142853508
[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-17-(fluoromethoxysulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 169447078
[(8S,9R,10S,13S,14S)-6,9-difluoro-17-(fluoromethoxycarbothioyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 87278727
[(6S,9R,10S,11S,13S,16R,17R)-6,9-difluoro-17-(fluoromethoxysulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 24771997
[(6S,9R,10S,11S,13S,17R)-6,9-difluoro-17-(furan-2-carbonylsulfanylcarbonyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 89311472
[(6S,8S,9R,10S,11S,13S,14S,16R,17R)-17-(dimethylcarbamoylsulfanylcarbonyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
CID 87635250
(6R,8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-17-(furan-2-carbonyloxy)-6,11-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 91864512

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R)-3-[(4S,8aS)-4-fluoro-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-fluoro-2-hydroxyethyl)-1-(furan-2-carbonyloxy)-2,5-dimethylcyclopentane-1-carbothioic S-acid?
The IUPAC name of (1R,2S,5R)-3-[(4S,8aS)-4-fluoro-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-fluoro-2-hydroxyethyl)-1-(furan-2-carbonyloxy)-2,5-dimethylcyclopentane-1-carbothioic S-acid (CID 163427501) is (1R,2S,5R)-3-[(4S,8aS)-4-fluoro-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-fluoro-2-hydroxyethyl)-1-(furan-2-carbonyloxy)-2,5-dimethylcyclopentane-1-carbothioic S-acid.
What is the SMILES notation for (1R,2S,5R)-3-[(4S,8aS)-4-fluoro-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-fluoro-2-hydroxyethyl)-1-(furan-2-carbonyloxy)-2,5-dimethylcyclopentane-1-carbothioic S-acid?
The canonical SMILES for (1R,2S,5R)-3-[(4S,8aS)-4-fluoro-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-fluoro-2-hydroxyethyl)-1-(furan-2-carbonyloxy)-2,5-dimethylcyclopentane-1-carbothioic S-acid is C[C@@H]1CC(C2C[C@H](F)C3=CC(=O)C=C[C@]3(C)C2)[C@](C)(CC(O)F)[C@@]1(OC(=O)c1ccco1)C(=O)S.
What is the InChIKey of (1R,2S,5R)-3-[(4S,8aS)-4-fluoro-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-fluoro-2-hydroxyethyl)-1-(furan-2-carbonyloxy)-2,5-dimethylcyclopentane-1-carbothioic S-acid?
The InChIKey is ANUADKKMYLBFAF-ANSNTFECSA-N. The full InChI is InChI=1S/C26H30F2O6S/c1-14-9-17(15-10-19(27)18-11-16(29)6-7-24(18,2)12-15)25(3,13-21(28)30)26(14,23(32)35)34-22(31)20-5-4-8-33-20/h4-8,11,14-15,17,19,21,30H,9-10,12-13H2,1-3H3,(H,32,35)/t14-,15?,17?,19+,21?,24-,25+,26+/m1/s1.
What are the key properties of (1R,2S,5R)-3-[(4S,8aS)-4-fluoro-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-fluoro-2-hydroxyethyl)-1-(furan-2-carbonyloxy)-2,5-dimethylcyclopentane-1-carbothioic S-acid?
(1R,2S,5R)-3-[(4S,8aS)-4-fluoro-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-fluoro-2-hydroxyethyl)-1-(furan-2-carbonyloxy)-2,5-dimethylcyclopentane-1-carbothioic S-acid has a molecular weight of 508.58 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R)-3-[(4S,8aS)-4-fluoro-8a-methyl-6-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]-2-(2-fluoro-2-hydroxyethyl)-1-(furan-2-carbonyloxy)-2,5-dimethylcyclopentane-1-carbothioic S-acid is sourced from PubChem (CID 163427501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).