4-tert-butyl-N-[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]benzenesulfonamide

C28H37NO3S — CID 57325495

IUPAC4-tert-butyl-N-[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N[C@H]2CCC3C4CCc5cc(O)ccc5C4CC[C@@]32C)cc1
InChIInChI=1S/C28H37NO3S/c1-27(2,3)19-6-9-21(10-7-19)33(31,32)29-26-14-13-25-24-11-5-18-17-20(30)8-12-22(18)23(24)15-16-28(25,26)4/h6-10,12,17,23-26,29-30H,5,11,13-16H2,1-4H3/t23?,24?,25?,26-,28-/m0/s1
InChIKeyPRMOTXDSPZGYAI-ASQPPMIUSA-N
MW467.68 g/mol
LogP5.89
Rot. Bonds3

About 4-tert-butyl-N-[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]benzenesulfonamide

4-tert-butyl-N-[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]benzenesulfonamide (PubChem CID 57325495) has the molecular formula C28H37NO3S and a molecular weight of 467.68 g/mol. Its IUPAC name is 4-tert-butyl-N-[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]benzenesulfonamide
PubChem CID57325495
Molecular FormulaC28H37NO3S
Molecular Weight467.68 g/mol
Exact Mass467.25
IUPAC Name4-tert-butyl-N-[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N[C@H]2CCC3C4CCc5cc(O)ccc5C4CC[C@@]32C)cc1
InChIInChI=1S/C28H37NO3S/c1-27(2,3)19-6-9-21(10-7-19)33(31,32)29-26-14-13-25-24-11-5-18-17-20(30)8-12-22(18)23(24)15-16-28(25,26)4/h6-10,12,17,23-26,29-30H,5,11,13-16H2,1-4H3/t23?,24?,25?,26-,28-/m0/s1
InChIKeyPRMOTXDSPZGYAI-ASQPPMIUSA-N
XLogP5.89
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.68
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-tert-butyl-N-[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]benzenesulfonamide with MolForge

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Related Compounds

N-[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]benzenesulfonamide
CID 57401256
1-(4-chlorophenyl)-N-[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]methanesulfonamide
CID 155805225
(8R,9S,13S,14R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;sulfuric acid
CID 162333996
3-[[(13S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propanoic acid
CID 122035866
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326
(8R,9S,13S,14R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54403267
(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 2,2-dimethylpropanoate
CID 85170411
4-[(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)amino]butanoic acid
CID 53463554
4-[[(13S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]butanoic acid
CID 122035992
(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4-methylbenzenesulfonate
CID 4028411
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydrochloride
CID 69173401
methane;(13S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158649246

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]benzenesulfonamide (CID 57325495) is 4-tert-butyl-N-[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)N[C@H]2CCC3C4CCc5cc(O)ccc5C4CC[C@@]32C)cc1.
What is the InChIKey of 4-tert-butyl-N-[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]benzenesulfonamide?
The InChIKey is PRMOTXDSPZGYAI-ASQPPMIUSA-N. The full InChI is InChI=1S/C28H37NO3S/c1-27(2,3)19-6-9-21(10-7-19)33(31,32)29-26-14-13-25-24-11-5-18-17-20(30)8-12-22(18)23(24)15-16-28(25,26)4/h6-10,12,17,23-26,29-30H,5,11,13-16H2,1-4H3/t23?,24?,25?,26-,28-/m0/s1.
What are the key properties of 4-tert-butyl-N-[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]benzenesulfonamide?
4-tert-butyl-N-[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]benzenesulfonamide has a molecular weight of 467.68 g/mol, XLogP of 5.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]benzenesulfonamide is sourced from PubChem (CID 57325495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).