(8S,13S,14S,17R)-13-methyl-2'-oxospiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxathiolane]-3-one

C20H24O3S — CID 90475759

IUPAC(8S,13S,14S,17R)-13-methyl-2'-oxospiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxathiolane]-3-one
SMILESC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]21CCS(=O)O1
InChIInChI=1S/C20H24O3S/c1-19-8-6-16-15-5-3-14(21)12-13(15)2-4-17(16)18(19)7-9-20(19)10-11-24(22)23-20/h6,8,12,17-18H,2-5,7,9-11H2,1H3/t17-,18+,19+,20-,24?/m1/s1
InChIKeyLASNAPSEPQIKIZ-FPVQTCHTSA-N
MW344.48 g/mol
LogP3.79
Rot. Bonds

About (8S,13S,14S,17R)-13-methyl-2'-oxospiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxathiolane]-3-one

(8S,13S,14S,17R)-13-methyl-2'-oxospiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxathiolane]-3-one (PubChem CID 90475759) has the molecular formula C20H24O3S and a molecular weight of 344.48 g/mol. Its IUPAC name is (8S,13S,14S,17R)-13-methyl-2'-oxospiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxathiolane]-3-one.

Molecular Properties

Compound Name(8S,13S,14S,17R)-13-methyl-2'-oxospiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxathiolane]-3-one
PubChem CID90475759
Molecular FormulaC20H24O3S
Molecular Weight344.48 g/mol
Exact Mass344.14
IUPAC Name(8S,13S,14S,17R)-13-methyl-2'-oxospiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxathiolane]-3-one
SMILESC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]21CCS(=O)O1
InChIInChI=1S/C20H24O3S/c1-19-8-6-16-15-5-3-14(21)12-13(15)2-4-17(16)18(19)7-9-20(19)10-11-24(22)23-20/h6,8,12,17-18H,2-5,7,9-11H2,1H3/t17-,18+,19+,20-,24?/m1/s1
InChIKeyLASNAPSEPQIKIZ-FPVQTCHTSA-N
XLogP3.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (8S,13S,14S,17R)-13-methyl-2'-oxospiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxathiolane]-3-one with MolForge

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Related Compounds

(8S,13S,14S)-17,17-dihydroxy-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 177124155
(13S,14S,17R)-13,17-dimethyl-17-propan-2-yl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 174178247
(8S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 13313
(13S,14S,17S)-17-hydroxy-13-methyl-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 163367279
(8R,13S,14S,17S)-17-hydroxy-13-methyl-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 13041692
17-hydroxy-13-methyl-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 4092426
CID 174008770
CID 174008770
(8R,13S,14R,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 124514474
[(8S,13S,14R,17S)-13-methyl-3-oxo-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 7093702
(8S,13S,14S,17S)-17-hydroxy-17-(methylsulfinylmethyl)-13-propyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 70348629
(1R,2S,7S)-6-hydroxy-7-methylpentacyclo[8.8.0.02,4.02,7.011,16]octadeca-8,10,15-trien-14-one
CID 70136489
[(8S,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl] pentanoate
CID 56636676

Frequently Asked Questions

What is the IUPAC name of (8S,13S,14S,17R)-13-methyl-2'-oxospiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxathiolane]-3-one?
The IUPAC name of (8S,13S,14S,17R)-13-methyl-2'-oxospiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxathiolane]-3-one (CID 90475759) is (8S,13S,14S,17R)-13-methyl-2'-oxospiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxathiolane]-3-one.
What is the SMILES notation for (8S,13S,14S,17R)-13-methyl-2'-oxospiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxathiolane]-3-one?
The canonical SMILES for (8S,13S,14S,17R)-13-methyl-2'-oxospiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxathiolane]-3-one is C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]21CCS(=O)O1.
What is the InChIKey of (8S,13S,14S,17R)-13-methyl-2'-oxospiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxathiolane]-3-one?
The InChIKey is LASNAPSEPQIKIZ-FPVQTCHTSA-N. The full InChI is InChI=1S/C20H24O3S/c1-19-8-6-16-15-5-3-14(21)12-13(15)2-4-17(16)18(19)7-9-20(19)10-11-24(22)23-20/h6,8,12,17-18H,2-5,7,9-11H2,1H3/t17-,18+,19+,20-,24?/m1/s1.
What are the key properties of (8S,13S,14S,17R)-13-methyl-2'-oxospiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxathiolane]-3-one?
(8S,13S,14S,17R)-13-methyl-2'-oxospiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxathiolane]-3-one has a molecular weight of 344.48 g/mol, XLogP of 3.79, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,13S,14S,17R)-13-methyl-2'-oxospiro[1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthrene-17,5'-oxathiolane]-3-one is sourced from PubChem (CID 90475759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).