3-ethyl-5-[[(9S,10R,13R,14R,17S)-17-ethyl-1-(3-ethyl-3,5-dihydroxypentyl)sulfanyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]pentane-1,3-diol

C35H60O4S2 — CID 57105171

IUPAC3-ethyl-5-[[(9S,10R,13R,14R,17S)-17-ethyl-1-(3-ethyl-3,5-dihydroxypentyl)sulfanyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]pentane-1,3-diol
SMILESCC[C@H]1CC[C@H]2C3=CC=C4CC(SCCC(O)(CC)CCO)CC(SCCC(O)(CC)CCO)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C35H60O4S2/c1-6-25-10-12-29-28-11-9-26-23-27(40-21-17-34(38,7-2)15-19-36)24-31(41-22-18-35(39,8-3)16-20-37)33(26,5)30(28)13-14-32(25,29)4/h9,11,25,27,29-31,36-39H,6-8,10,12-24H2,1-5H3/t25-,27?,29-,30-,31?,32+,33-,34?,35?/m0/s1
InChIKeyVQEJAUNBCIHVAJ-IYHJLYOYSA-N
MW609.00 g/mol
LogP7.54
Rot. Bonds15

About 3-ethyl-5-[[(9S,10R,13R,14R,17S)-17-ethyl-1-(3-ethyl-3,5-dihydroxypentyl)sulfanyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]pentane-1,3-diol

3-ethyl-5-[[(9S,10R,13R,14R,17S)-17-ethyl-1-(3-ethyl-3,5-dihydroxypentyl)sulfanyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]pentane-1,3-diol (PubChem CID 57105171) has the molecular formula C35H60O4S2 and a molecular weight of 609.00 g/mol. Its IUPAC name is 3-ethyl-5-[[(9S,10R,13R,14R,17S)-17-ethyl-1-(3-ethyl-3,5-dihydroxypentyl)sulfanyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]pentane-1,3-diol.

Molecular Properties

Compound Name3-ethyl-5-[[(9S,10R,13R,14R,17S)-17-ethyl-1-(3-ethyl-3,5-dihydroxypentyl)sulfanyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]pentane-1,3-diol
PubChem CID57105171
Molecular FormulaC35H60O4S2
Molecular Weight609.00 g/mol
Exact Mass608.39
IUPAC Name3-ethyl-5-[[(9S,10R,13R,14R,17S)-17-ethyl-1-(3-ethyl-3,5-dihydroxypentyl)sulfanyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]pentane-1,3-diol
SMILESCC[C@H]1CC[C@H]2C3=CC=C4CC(SCCC(O)(CC)CCO)CC(SCCC(O)(CC)CCO)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C35H60O4S2/c1-6-25-10-12-29-28-11-9-26-23-27(40-21-17-34(38,7-2)15-19-36)24-31(41-22-18-35(39,8-3)16-20-37)33(26,5)30(28)13-14-32(25,29)4/h9,11,25,27,29-31,36-39H,6-8,10,12-24H2,1-5H3/t25-,27?,29-,30-,31?,32+,33-,34?,35?/m0/s1
InChIKeyVQEJAUNBCIHVAJ-IYHJLYOYSA-N
XLogP7.54
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.00
LogP ≤ 57.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-ethyl-5-[[(9S,10R,13R,14R,17S)-17-ethyl-1-(3-ethyl-3,5-dihydroxypentyl)sulfanyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]pentane-1,3-diol with MolForge

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Related Compounds

(9S,10R,13R,14R,17S)-1,3-bis[[4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-3-methylbutyl]sulfanyl]-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-ol
CID 57008576
[(1S,3R,9S,10R,13R,14R,17S)-17-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-1-yl] methyl carbonate
CID 139686967
(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
[(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
(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
[(9S,10R,13R,14R,17S)-17-ethyl-2-hydroxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 57144203
[(1S,3R,9S,10R,13R,14R,17R)-1-acetyloxy-17-[(2R)-6-ethyl-6-hydroxyoctan-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 14031181
(3R,9S,10R,13R,14R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 90806507
(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
2-[[(1S,3R,9S,10R,13R,17S)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-ethyl-10,13-dimethyl-1,2,4,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]acetic acid
CID 91572958
(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
(9S,10R,13S,14R,17R)-1,3-bis[[tert-butyl(dimethyl)silyl]oxy]-17-[1-(4-ethyl-4-hydroxyhexyl)sulfanylethyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,17-decahydrocyclopenta[a]phenanthren-16-one
CID 70299893

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[[(9S,10R,13R,14R,17S)-17-ethyl-1-(3-ethyl-3,5-dihydroxypentyl)sulfanyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]pentane-1,3-diol?
The IUPAC name of 3-ethyl-5-[[(9S,10R,13R,14R,17S)-17-ethyl-1-(3-ethyl-3,5-dihydroxypentyl)sulfanyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]pentane-1,3-diol (CID 57105171) is 3-ethyl-5-[[(9S,10R,13R,14R,17S)-17-ethyl-1-(3-ethyl-3,5-dihydroxypentyl)sulfanyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]pentane-1,3-diol.
What is the SMILES notation for 3-ethyl-5-[[(9S,10R,13R,14R,17S)-17-ethyl-1-(3-ethyl-3,5-dihydroxypentyl)sulfanyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]pentane-1,3-diol?
The canonical SMILES for 3-ethyl-5-[[(9S,10R,13R,14R,17S)-17-ethyl-1-(3-ethyl-3,5-dihydroxypentyl)sulfanyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]pentane-1,3-diol is CC[C@H]1CC[C@H]2C3=CC=C4CC(SCCC(O)(CC)CCO)CC(SCCC(O)(CC)CCO)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 3-ethyl-5-[[(9S,10R,13R,14R,17S)-17-ethyl-1-(3-ethyl-3,5-dihydroxypentyl)sulfanyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]pentane-1,3-diol?
The InChIKey is VQEJAUNBCIHVAJ-IYHJLYOYSA-N. The full InChI is InChI=1S/C35H60O4S2/c1-6-25-10-12-29-28-11-9-26-23-27(40-21-17-34(38,7-2)15-19-36)24-31(41-22-18-35(39,8-3)16-20-37)33(26,5)30(28)13-14-32(25,29)4/h9,11,25,27,29-31,36-39H,6-8,10,12-24H2,1-5H3/t25-,27?,29-,30-,31?,32+,33-,34?,35?/m0/s1.
What are the key properties of 3-ethyl-5-[[(9S,10R,13R,14R,17S)-17-ethyl-1-(3-ethyl-3,5-dihydroxypentyl)sulfanyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]pentane-1,3-diol?
3-ethyl-5-[[(9S,10R,13R,14R,17S)-17-ethyl-1-(3-ethyl-3,5-dihydroxypentyl)sulfanyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]pentane-1,3-diol has a molecular weight of 609.00 g/mol, XLogP of 7.54, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[[(9S,10R,13R,14R,17S)-17-ethyl-1-(3-ethyl-3,5-dihydroxypentyl)sulfanyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]pentane-1,3-diol is sourced from PubChem (CID 57105171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).