(1S,3R,9S,10R,13S,14R,16R,17R)-17-[(1R)-1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3,16-triol

C28H46O4S — CID 139672071

IUPAC(1S,3R,9S,10R,13S,14R,16R,17R)-17-[(1R)-1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3,16-triol
SMILESCCC(O)(CC)CCS[C@H](C)[C@H]1[C@H](O)C[C@H]2C3=CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H46O4S/c1-6-28(32,7-2)12-13-33-17(3)25-23(30)16-22-20-9-8-18-14-19(29)15-24(31)27(18,5)21(20)10-11-26(22,25)4/h8-9,17,19,21-25,29-32H,6-7,10-16H2,1-5H3/t17-,19-,21+,22+,23-,24+,25+,26+,27+/m1/s1
InChIKeyCLAGSAZYLXYSEC-CFFILJMESA-N
MW478.74 g/mol
LogP4.85
Rot. Bonds7

About (1S,3R,9S,10R,13S,14R,16R,17R)-17-[(1R)-1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3,16-triol

(1S,3R,9S,10R,13S,14R,16R,17R)-17-[(1R)-1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3,16-triol (PubChem CID 139672071) has the molecular formula C28H46O4S and a molecular weight of 478.74 g/mol. Its IUPAC name is (1S,3R,9S,10R,13S,14R,16R,17R)-17-[(1R)-1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3,16-triol.

Molecular Properties

Compound Name(1S,3R,9S,10R,13S,14R,16R,17R)-17-[(1R)-1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3,16-triol
PubChem CID139672071
Molecular FormulaC28H46O4S
Molecular Weight478.74 g/mol
Exact Mass478.31
IUPAC Name(1S,3R,9S,10R,13S,14R,16R,17R)-17-[(1R)-1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3,16-triol
SMILESCCC(O)(CC)CCS[C@H](C)[C@H]1[C@H](O)C[C@H]2C3=CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H46O4S/c1-6-28(32,7-2)12-13-33-17(3)25-23(30)16-22-20-9-8-18-14-19(29)15-24(31)27(18,5)21(20)10-11-26(22,25)4/h8-9,17,19,21-25,29-32H,6-7,10-16H2,1-5H3/t17-,19-,21+,22+,23-,24+,25+,26+,27+/m1/s1
InChIKeyCLAGSAZYLXYSEC-CFFILJMESA-N
XLogP4.85
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.74
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (1S,3R,9S,10R,13S,14R,16R,17R)-17-[(1R)-1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3,16-triol with MolForge

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Related Compounds

(1S,3R,9S,10R,13S,14R,16R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol
CID 70301023
(1S,3R,9S,10R,13S,14R,17S)-17-[1-(5-hydroxy-5-methylhexyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 70297825
(1S,3R,9S,10R,13S,14R,16R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[1-(4-hydroxy-4-methylpentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-16-ol
CID 70301038
(1S,3R,9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70007616
(10R,13R,17S)-10,13,17-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 59966621
(1S,3R,9S,10R,13S,14S)-17-[(1S)-1-(2-hydroxy-2-methylpropyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 12019522
(1S,3R,10R,13S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 143477251
(1S,3R,10R,13S)-17-[(2S)-6-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 59116710
[(1S,3R,9S,10R,13S,14R,17S)-1-acetyloxy-17-[(1R)-1-(3-hydroxy-3-propylhexyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 18666032
3-methylpentan-3-yl 2-[(1S)-1-[(1S,3R,9S,10R,13S,14R,17S)-1,3-dihydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethoxy]acetate
CID 67301197
(3R,9S,10R,13R,14R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3-diol
CID 170325755
(9S,10R,13S,14S)-1-[tert-butyl(dimethyl)silyl]oxy-17-[1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70008626

Frequently Asked Questions

What is the IUPAC name of (1S,3R,9S,10R,13S,14R,16R,17R)-17-[(1R)-1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3,16-triol?
The IUPAC name of (1S,3R,9S,10R,13S,14R,16R,17R)-17-[(1R)-1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3,16-triol (CID 139672071) is (1S,3R,9S,10R,13S,14R,16R,17R)-17-[(1R)-1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3,16-triol.
What is the SMILES notation for (1S,3R,9S,10R,13S,14R,16R,17R)-17-[(1R)-1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3,16-triol?
The canonical SMILES for (1S,3R,9S,10R,13S,14R,16R,17R)-17-[(1R)-1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3,16-triol is CCC(O)(CC)CCS[C@H](C)[C@H]1[C@H](O)C[C@H]2C3=CC=C4C[C@@H](O)C[C@H](O)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,3R,9S,10R,13S,14R,16R,17R)-17-[(1R)-1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3,16-triol?
The InChIKey is CLAGSAZYLXYSEC-CFFILJMESA-N. The full InChI is InChI=1S/C28H46O4S/c1-6-28(32,7-2)12-13-33-17(3)25-23(30)16-22-20-9-8-18-14-19(29)15-24(31)27(18,5)21(20)10-11-26(22,25)4/h8-9,17,19,21-25,29-32H,6-7,10-16H2,1-5H3/t17-,19-,21+,22+,23-,24+,25+,26+,27+/m1/s1.
What are the key properties of (1S,3R,9S,10R,13S,14R,16R,17R)-17-[(1R)-1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3,16-triol?
(1S,3R,9S,10R,13S,14R,16R,17R)-17-[(1R)-1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3,16-triol has a molecular weight of 478.74 g/mol, XLogP of 4.85, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,9S,10R,13S,14R,16R,17R)-17-[(1R)-1-(3-ethyl-3-hydroxypentyl)sulfanylethyl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-1,3,16-triol is sourced from PubChem (CID 139672071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).