(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 2-(4-sulfamoylphenoxy)acetate

C26H31NO6S — CID 123691663

IUPAC(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 2-(4-sulfamoylphenoxy)acetate
SMILESCC12CCC3c4ccc(O)cc4CCC3C1CCC2OC(=O)COc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C26H31NO6S/c1-26-13-12-21-20-9-3-17(28)14-16(20)2-8-22(21)23(26)10-11-24(26)33-25(29)15-32-18-4-6-19(7-5-18)34(27,30)31/h3-7,9,14,21-24,28H,2,8,10-13,15H2,1H3,(H2,27,30,31)
InChIKeyNAFDIPLJADQBJU-UHFFFAOYSA-N
MW485.60 g/mol
LogP3.89
Rot. Bonds5

About (3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 2-(4-sulfamoylphenoxy)acetate

(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 2-(4-sulfamoylphenoxy)acetate (PubChem CID 123691663) has the molecular formula C26H31NO6S and a molecular weight of 485.60 g/mol. Its IUPAC name is (3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 2-(4-sulfamoylphenoxy)acetate.

Molecular Properties

Compound Name(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 2-(4-sulfamoylphenoxy)acetate
PubChem CID123691663
Molecular FormulaC26H31NO6S
Molecular Weight485.60 g/mol
Exact Mass485.19
IUPAC Name(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 2-(4-sulfamoylphenoxy)acetate
SMILESCC12CCC3c4ccc(O)cc4CCC3C1CCC2OC(=O)COc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C26H31NO6S/c1-26-13-12-21-20-9-3-17(28)14-16(20)2-8-22(21)23(26)10-11-24(26)33-25(29)15-32-18-4-6-19(7-5-18)34(27,30)31/h3-7,9,14,21-24,28H,2,8,10-13,15H2,1H3,(H2,27,30,31)
InChIKeyNAFDIPLJADQBJU-UHFFFAOYSA-N
XLogP3.89
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.60
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-chloro-5-sulfamoylbenzoate
CID 68819295
[(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-chloro-5-sulfamoylbenzoate
CID 11705846
[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 5-[(4-sulfamoylbenzoyl)amino]pentanoate
CID 130368819
(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 5-[methyl-(4-sulfamoylbenzoyl)amino]pentanoate
CID 123713145
[(13S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] (2S)-2-[methyl-(4-sulfamoylbenzoyl)amino]propanoate
CID 123499824
4-[[(8S,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 124868010
(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) sulfamate
CID 22024169
[(8S,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] pentanoate
CID 7060996
(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 2,2-dimethylpropanoate
CID 85170411
(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 4-methylbenzenesulfonate
CID 4028411
[(8S,9R,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] octadecanoate
CID 163007926
[(8R,9S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate
CID 130324494

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 2-(4-sulfamoylphenoxy)acetate?
The IUPAC name of (3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 2-(4-sulfamoylphenoxy)acetate (CID 123691663) is (3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 2-(4-sulfamoylphenoxy)acetate.
What is the SMILES notation for (3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 2-(4-sulfamoylphenoxy)acetate?
The canonical SMILES for (3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 2-(4-sulfamoylphenoxy)acetate is CC12CCC3c4ccc(O)cc4CCC3C1CCC2OC(=O)COc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of (3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 2-(4-sulfamoylphenoxy)acetate?
The InChIKey is NAFDIPLJADQBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO6S/c1-26-13-12-21-20-9-3-17(28)14-16(20)2-8-22(21)23(26)10-11-24(26)33-25(29)15-32-18-4-6-19(7-5-18)34(27,30)31/h3-7,9,14,21-24,28H,2,8,10-13,15H2,1H3,(H2,27,30,31).
What are the key properties of (3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 2-(4-sulfamoylphenoxy)acetate?
(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 2-(4-sulfamoylphenoxy)acetate has a molecular weight of 485.60 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 2-(4-sulfamoylphenoxy)acetate is sourced from PubChem (CID 123691663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).