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

C31H50O4S2 — CID 57121327

IUPAC4-[[(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
SMILESCCC1=CC[C@H]2C3=CC=C4CC(SCCC(C)(O)CO)CC(SCCC(C)(O)CO)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H50O4S2/c1-6-21-8-10-25-24-9-7-22-17-23(36-15-13-28(2,34)19-32)18-27(37-16-14-29(3,35)20-33)31(22,5)26(24)11-12-30(21,25)4/h7-9,23,25-27,32-35H,6,10-20H2,1-5H3/t23?,25-,26-,27?,28?,29?,30+,31-/m0/s1
InChIKeyCUWPWDAMJGQNCB-XAMBDGSWSA-N
MW550.87 g/mol
LogP5.90
Rot. Bonds11

About 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

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 (PubChem CID 57121327) has the molecular formula C31H50O4S2 and a molecular weight of 550.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[(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
PubChem CID57121327
Molecular FormulaC31H50O4S2
Molecular Weight550.87 g/mol
Exact Mass550.32
IUPAC Name4-[[(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
SMILESCCC1=CC[C@H]2C3=CC=C4CC(SCCC(C)(O)CO)CC(SCCC(C)(O)CO)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C31H50O4S2/c1-6-21-8-10-25-24-9-7-22-17-23(36-15-13-28(2,34)19-32)18-27(37-16-14-29(3,35)20-33)31(22,5)26(24)11-12-30(21,25)4/h7-9,23,25-27,32-35H,6,10-20H2,1-5H3/t23?,25-,26-,27?,28?,29?,30+,31-/m0/s1
InChIKeyCUWPWDAMJGQNCB-XAMBDGSWSA-N
XLogP5.90
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.87
LogP ≤ 55.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 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
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
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
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-4-[[(9S,10R,13R,14R,17S)-1-[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-3-yl]sulfanyl]-2-methylbutan-2-ol
CID 57292324
ethane;ethane-1,2-diol;(1S,3Z)-3-[(2E)-2-[1-[(1R)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
CID 143286986
ethane-1,2-diol;(1S,3Z)-3-[(2E)-2-[1-[(1R)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol;propan-1-ol
CID 143286988
2-[[(1R)-1-[(4E)-4-(2-cyclohexylideneethylidene)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl]sulfanylmethyl]-2-ethyloxirane;ethane-1,2-diol;methanol
CID 143287026
4-[2-[(9S,10R,13S,14S)-10,13-dimethyl-2,3,4,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylsulfanyl]-2-methylbutan-2-ol
CID 149432434
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1=CC[C@H]2C3=CC=C4CC(SCCC(C)(O)CO)CC(SCCC(C)(O)CO)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 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?
The InChIKey is CUWPWDAMJGQNCB-XAMBDGSWSA-N. The full InChI is InChI=1S/C31H50O4S2/c1-6-21-8-10-25-24-9-7-22-17-23(36-15-13-28(2,34)19-32)18-27(37-16-14-29(3,35)20-33)31(22,5)26(24)11-12-30(21,25)4/h7-9,23,25-27,32-35H,6,10-20H2,1-5H3/t23?,25-,26-,27?,28?,29?,30+,31-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 550.87 g/mol, XLogP of 5.90, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57121327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).