(8S,13S,14S,17S)-17-hydroxy-17-(methylsulfinylmethyl)-13-propyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

C22H30O3S — CID 70348629

IUPAC(8S,13S,14S,17S)-17-hydroxy-17-(methylsulfinylmethyl)-13-propyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESCCC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CS(C)=O
InChIInChI=1S/C22H30O3S/c1-3-10-21-11-8-18-17-7-5-16(23)13-15(17)4-6-19(18)20(21)9-12-22(21,24)14-26(2)25/h8,11,13,19-20,24H,3-7,9-10,12,14H2,1-2H3/t19-,20+,21+,22-,26?/m1/s1
InChIKeyYKCZJCPVORPVSD-RCMFUJIFSA-N
MW374.55 g/mol
LogP3.86
Rot. Bonds4

About (8S,13S,14S,17S)-17-hydroxy-17-(methylsulfinylmethyl)-13-propyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one

(8S,13S,14S,17S)-17-hydroxy-17-(methylsulfinylmethyl)-13-propyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one (PubChem CID 70348629) has the molecular formula C22H30O3S and a molecular weight of 374.55 g/mol. Its IUPAC name is (8S,13S,14S,17S)-17-hydroxy-17-(methylsulfinylmethyl)-13-propyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,13S,14S,17S)-17-hydroxy-17-(methylsulfinylmethyl)-13-propyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
PubChem CID70348629
Molecular FormulaC22H30O3S
Molecular Weight374.55 g/mol
Exact Mass374.19
IUPAC Name(8S,13S,14S,17S)-17-hydroxy-17-(methylsulfinylmethyl)-13-propyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
SMILESCCC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CS(C)=O
InChIInChI=1S/C22H30O3S/c1-3-10-21-11-8-18-17-7-5-16(23)13-15(17)4-6-19(18)20(21)9-12-22(21,24)14-26(2)25/h8,11,13,19-20,24H,3-7,9-10,12,14H2,1-2H3/t19-,20+,21+,22-,26?/m1/s1
InChIKeyYKCZJCPVORPVSD-RCMFUJIFSA-N
XLogP3.86
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.55
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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,14S)-17,17-dihydroxy-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
CID 177124155
(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
(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,17S)-13-methyl-3-oxo-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl] pentanoate
CID 56636676
[(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
CID 174008770
CID 174008770
(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
2-[(E)-[(8S,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid
CID 177485979

Frequently Asked Questions

What is the IUPAC name of (8S,13S,14S,17S)-17-hydroxy-17-(methylsulfinylmethyl)-13-propyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (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) is (8S,13S,14S,17S)-17-hydroxy-17-(methylsulfinylmethyl)-13-propyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,13S,14S,17S)-17-hydroxy-17-(methylsulfinylmethyl)-13-propyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,13S,14S,17S)-17-hydroxy-17-(methylsulfinylmethyl)-13-propyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is CCC[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CS(C)=O.
What is the InChIKey of (8S,13S,14S,17S)-17-hydroxy-17-(methylsulfinylmethyl)-13-propyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is YKCZJCPVORPVSD-RCMFUJIFSA-N. The full InChI is InChI=1S/C22H30O3S/c1-3-10-21-11-8-18-17-7-5-16(23)13-15(17)4-6-19(18)20(21)9-12-22(21,24)14-26(2)25/h8,11,13,19-20,24H,3-7,9-10,12,14H2,1-2H3/t19-,20+,21+,22-,26?/m1/s1.
What are the key properties of (8S,13S,14S,17S)-17-hydroxy-17-(methylsulfinylmethyl)-13-propyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one?
(8S,13S,14S,17S)-17-hydroxy-17-(methylsulfinylmethyl)-13-propyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 374.55 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,13S,14S,17S)-17-hydroxy-17-(methylsulfinylmethyl)-13-propyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 70348629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).