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

C35H58O4S2 — CID 57110302

IUPAC3-ethyl-5-[[(9S,10R,13S,14S)-17-ethyl-1-(3-ethyl-3,5-dihydroxypentyl)sulfanyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]pentane-1,3-diol
SMILESCCC1=CC[C@H]2C3=CC=C4CC(SCCC(O)(CC)CCO)CC(SCCC(O)(CC)CCO)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C35H58O4S2/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/h9-11,27,29-31,36-39H,6-8,12-24H2,1-5H3/t27?,29-,30-,31?,32+,33-,34?,35?/m0/s1
InChIKeyGIWPLBMYJXXCIV-CAVKISRYSA-N
MW606.98 g/mol
LogP7.46
Rot. Bonds15

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

3-ethyl-5-[[(9S,10R,13S,14S)-17-ethyl-1-(3-ethyl-3,5-dihydroxypentyl)sulfanyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]pentane-1,3-diol (PubChem CID 57110302) has the molecular formula C35H58O4S2 and a molecular weight of 606.98 g/mol. Its IUPAC name is 3-ethyl-5-[[(9S,10R,13S,14S)-17-ethyl-1-(3-ethyl-3,5-dihydroxypentyl)sulfanyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]pentane-1,3-diol.

Molecular Properties

Compound Name3-ethyl-5-[[(9S,10R,13S,14S)-17-ethyl-1-(3-ethyl-3,5-dihydroxypentyl)sulfanyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]pentane-1,3-diol
PubChem CID57110302
Molecular FormulaC35H58O4S2
Molecular Weight606.98 g/mol
Exact Mass606.38
IUPAC Name3-ethyl-5-[[(9S,10R,13S,14S)-17-ethyl-1-(3-ethyl-3,5-dihydroxypentyl)sulfanyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]pentane-1,3-diol
SMILESCCC1=CC[C@H]2C3=CC=C4CC(SCCC(O)(CC)CCO)CC(SCCC(O)(CC)CCO)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C35H58O4S2/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/h9-11,27,29-31,36-39H,6-8,12-24H2,1-5H3/t27?,29-,30-,31?,32+,33-,34?,35?/m0/s1
InChIKeyGIWPLBMYJXXCIV-CAVKISRYSA-N
XLogP7.46
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.98
LogP ≤ 57.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

5-[[(9S,10R,13S,14S)-1-(4,5-dihydroxy-4-methylpentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentane-1,2-diol
CID 56980554
3-[[(9S,10R,13S,14S)-1-(2,3-dihydroxy-2-methylpropyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpropane-1,2-diol
CID 56996235
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
4-[[(9S,10R,13S,14S)-1-(3,4-dihydroxy-3-methylbutyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylbutane-1,2-diol
CID 57121327
5-[[(9S,10R,13R,14R,17S)-1-(4,5-dihydroxy-4-methylpentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylpentane-1,2-diol
CID 57181034
[5-[[(9S,10R,13R,14R,17S)-1-(5-acetyloxy-3-ethyl-3-hydroxypentyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-3-ethyl-3-hydroxypentyl] acetate
CID 57246420
4-[[(9S,10R,13R,14R,17S)-1-(3,4-dihydroxy-3-methylbutyl)sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-2-methylbutane-1,2-diol
CID 57275439
1-[tert-butyl(dimethyl)silyl]oxy-5-[[(9S,10R,13R,14R,17S)-1-[5-[tert-butyl(dimethyl)silyl]oxy-3-ethyl-3-hydroxypentyl]sulfanyl-17-ethyl-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]-3-ethylpentan-3-ol
CID 57315356
4-[(1S)-1-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxyethyl]sulfanyl-2-methylbutan-2-ol
CID 154396497
(2S)-1-[2-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylsulfanyl]-3-ethylpentan-2-ol
CID 159392664
(2R)-1-[2-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylsulfanyl]-3-ethylpentan-2-ol
CID 159392665

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[[(9S,10R,13S,14S)-17-ethyl-1-(3-ethyl-3,5-dihydroxypentyl)sulfanyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]pentane-1,3-diol?
The IUPAC name of 3-ethyl-5-[[(9S,10R,13S,14S)-17-ethyl-1-(3-ethyl-3,5-dihydroxypentyl)sulfanyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]pentane-1,3-diol (CID 57110302) is 3-ethyl-5-[[(9S,10R,13S,14S)-17-ethyl-1-(3-ethyl-3,5-dihydroxypentyl)sulfanyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]pentane-1,3-diol.
What is the SMILES notation for 3-ethyl-5-[[(9S,10R,13S,14S)-17-ethyl-1-(3-ethyl-3,5-dihydroxypentyl)sulfanyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]pentane-1,3-diol?
The canonical SMILES for 3-ethyl-5-[[(9S,10R,13S,14S)-17-ethyl-1-(3-ethyl-3,5-dihydroxypentyl)sulfanyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]pentane-1,3-diol is CCC1=CC[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,13S,14S)-17-ethyl-1-(3-ethyl-3,5-dihydroxypentyl)sulfanyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]pentane-1,3-diol?
The InChIKey is GIWPLBMYJXXCIV-CAVKISRYSA-N. The full InChI is InChI=1S/C35H58O4S2/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/h9-11,27,29-31,36-39H,6-8,12-24H2,1-5H3/t27?,29-,30-,31?,32+,33-,34?,35?/m0/s1.
What are the key properties of 3-ethyl-5-[[(9S,10R,13S,14S)-17-ethyl-1-(3-ethyl-3,5-dihydroxypentyl)sulfanyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]pentane-1,3-diol?
3-ethyl-5-[[(9S,10R,13S,14S)-17-ethyl-1-(3-ethyl-3,5-dihydroxypentyl)sulfanyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]pentane-1,3-diol has a molecular weight of 606.98 g/mol, XLogP of 7.46, 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,13S,14S)-17-ethyl-1-(3-ethyl-3,5-dihydroxypentyl)sulfanyl-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-3-yl]sulfanyl]pentane-1,3-diol is sourced from PubChem (CID 57110302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).