[(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

C25H28ClNO5S — CID 68819295

IUPAC[(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
SMILESC[C@]12CCC3c4ccc(O)cc4CCC3C1CC[C@@H]2OC(=O)c1cc(S(N)(=O)=O)ccc1Cl
InChIInChI=1S/C25H28ClNO5S/c1-25-11-10-18-17-6-3-15(28)12-14(17)2-5-19(18)21(25)7-9-23(25)32-24(29)20-13-16(33(27,30)31)4-8-22(20)26/h3-4,6,8,12-13,18-19,21,23,28H,2,5,7,9-11H2,1H3,(H2,27,30,31)/t18?,19?,21?,23-,25-/m0/s1
InChIKeyUADWEQFJAUHLHU-AHKFYQPUSA-N
MW490.02 g/mol
LogP4.77
Rot. Bonds3

About [(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

[(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 (PubChem CID 68819295) has the molecular formula C25H28ClNO5S and a molecular weight of 490.02 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID68819295
Molecular FormulaC25H28ClNO5S
Molecular Weight490.02 g/mol
Exact Mass489.14
IUPAC Name[(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
SMILESC[C@]12CCC3c4ccc(O)cc4CCC3C1CC[C@@H]2OC(=O)c1cc(S(N)(=O)=O)ccc1Cl
InChIInChI=1S/C25H28ClNO5S/c1-25-11-10-18-17-6-3-15(28)12-14(17)2-5-19(18)21(25)7-9-23(25)32-24(29)20-13-16(33(27,30)31)4-8-22(20)26/h3-4,6,8,12-13,18-19,21,23,28H,2,5,7,9-11H2,1H3,(H2,27,30,31)/t18?,19?,21?,23-,25-/m0/s1
InChIKeyUADWEQFJAUHLHU-AHKFYQPUSA-N
XLogP4.77
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.02
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(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)-2-ethoxy-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 2-chloro-5-sulfamoylbenzoate
CID 68821710
(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
(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) sulfamate
CID 22024169
[(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
(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
[(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] 1-methyl-4H-pyridine-3-carboxylate
CID 10091979
[(8R,9S,13S,14S,16R,17R)-3,16-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzoate
CID 11583656
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C[C@]12CCC3c4ccc(O)cc4CCC3C1CC[C@@H]2OC(=O)c1cc(S(N)(=O)=O)ccc1Cl.
What is the InChIKey of [(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?
The InChIKey is UADWEQFJAUHLHU-AHKFYQPUSA-N. The full InChI is InChI=1S/C25H28ClNO5S/c1-25-11-10-18-17-6-3-15(28)12-14(17)2-5-19(18)21(25)7-9-23(25)32-24(29)20-13-16(33(27,30)31)4-8-22(20)26/h3-4,6,8,12-13,18-19,21,23,28H,2,5,7,9-11H2,1H3,(H2,27,30,31)/t18?,19?,21?,23-,25-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 490.02 g/mol, XLogP of 4.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 68819295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).