[(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

C29H36N2O6S — CID 123499824

IUPAC[(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
SMILESC[C@@H](C(=O)O[C@H]1CCC2C3CCc4cc(O)ccc4C3CC[C@@]21C)N(C)C(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C29H36N2O6S/c1-17(31(3)27(33)18-4-8-21(9-5-18)38(30,35)36)28(34)37-26-13-12-25-24-10-6-19-16-20(32)7-11-22(19)23(24)14-15-29(25,26)2/h4-5,7-9,11,16-17,23-26,32H,6,10,12-15H2,1-3H3,(H2,30,35,36)/t17-,23?,24?,25?,26-,29-/m0/s1
InChIKeySIEGUXPULLLZLM-GVDZLOGUSA-N
MW540.68 g/mol
LogP3.97
Rot. Bonds5

About [(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

[(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 (PubChem CID 123499824) has the molecular formula C29H36N2O6S and a molecular weight of 540.68 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] (2S)-2-[methyl-(4-sulfamoylbenzoyl)amino]propanoate.

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] (2S)-2-[methyl-(4-sulfamoylbenzoyl)amino]propanoate
PubChem CID123499824
Molecular FormulaC29H36N2O6S
Molecular Weight540.68 g/mol
Exact Mass540.23
IUPAC Name[(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
SMILESC[C@@H](C(=O)O[C@H]1CCC2C3CCc4cc(O)ccc4C3CC[C@@]21C)N(C)C(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C29H36N2O6S/c1-17(31(3)27(33)18-4-8-21(9-5-18)38(30,35)36)28(34)37-26-13-12-25-24-10-6-19-16-20(32)7-11-22(19)23(24)14-15-29(25,26)2/h4-5,7-9,11,16-17,23-26,32H,6,10,12-15H2,1-3H3,(H2,30,35,36)/t17-,23?,24?,25?,26-,29-/m0/s1
InChIKeySIEGUXPULLLZLM-GVDZLOGUSA-N
XLogP3.97
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.68
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(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 with MolForge

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Related Compounds

(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
(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
[(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) sulfamate
CID 22024169
(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
13-methyl-17-propan-2-yloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 165146086
(13S,17S)-17-(dimethylamino-methylidene-oxo-λ6-sulfanyl)oxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 88893389
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
[(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] cyclohexanecarboxylate
CID 71431740

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] (2S)-2-[methyl-(4-sulfamoylbenzoyl)amino]propanoate?
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] (2S)-2-[methyl-(4-sulfamoylbenzoyl)amino]propanoate (CID 123499824) is [(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.
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] (2S)-2-[methyl-(4-sulfamoylbenzoyl)amino]propanoate?
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] (2S)-2-[methyl-(4-sulfamoylbenzoyl)amino]propanoate is C[C@@H](C(=O)O[C@H]1CCC2C3CCc4cc(O)ccc4C3CC[C@@]21C)N(C)C(=O)c1ccc(S(N)(=O)=O)cc1.
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] (2S)-2-[methyl-(4-sulfamoylbenzoyl)amino]propanoate?
The InChIKey is SIEGUXPULLLZLM-GVDZLOGUSA-N. The full InChI is InChI=1S/C29H36N2O6S/c1-17(31(3)27(33)18-4-8-21(9-5-18)38(30,35)36)28(34)37-26-13-12-25-24-10-6-19-16-20(32)7-11-22(19)23(24)14-15-29(25,26)2/h4-5,7-9,11,16-17,23-26,32H,6,10,12-15H2,1-3H3,(H2,30,35,36)/t17-,23?,24?,25?,26-,29-/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] (2S)-2-[methyl-(4-sulfamoylbenzoyl)amino]propanoate?
[(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 has a molecular weight of 540.68 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 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] (2S)-2-[methyl-(4-sulfamoylbenzoyl)amino]propanoate is sourced from PubChem (CID 123499824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).