[(13S,15R,16S,17R)-3,16,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl] 3-sulfamoylbenzoate

C25H29NO7S — CID 11540380

IUPAC[(13S,15R,16S,17R)-3,16,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl] 3-sulfamoylbenzoate
SMILESC[C@]12CCC3c4ccc(O)cc4CCC3C1C(OC(=O)c1cccc(S(N)(=O)=O)c1)[C@@H](O)[C@@H]2O
InChIInChI=1S/C25H29NO7S/c1-25-10-9-18-17-8-6-15(27)11-13(17)5-7-19(18)20(25)22(21(28)23(25)29)33-24(30)14-3-2-4-16(12-14)34(26,31)32/h2-4,6,8,11-12,18-23,27-29H,5,7,9-10H2,1H3,(H2,26,31,32)/t18?,19?,20?,21-,22?,23+,25+/m1/s1
InChIKeyLYEUMNAHZTZDLM-MZILWHQQSA-N
MW487.57 g/mol
LogP2.06
Rot. Bonds3

About [(13S,15R,16S,17R)-3,16,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl] 3-sulfamoylbenzoate

[(13S,15R,16S,17R)-3,16,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl] 3-sulfamoylbenzoate (PubChem CID 11540380) has the molecular formula C25H29NO7S and a molecular weight of 487.57 g/mol. Its IUPAC name is [(13S,15R,16S,17R)-3,16,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl] 3-sulfamoylbenzoate.

Molecular Properties

Compound Name[(13S,15R,16S,17R)-3,16,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl] 3-sulfamoylbenzoate
PubChem CID11540380
Molecular FormulaC25H29NO7S
Molecular Weight487.57 g/mol
Exact Mass487.17
IUPAC Name[(13S,15R,16S,17R)-3,16,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl] 3-sulfamoylbenzoate
SMILESC[C@]12CCC3c4ccc(O)cc4CCC3C1C(OC(=O)c1cccc(S(N)(=O)=O)c1)[C@@H](O)[C@@H]2O
InChIInChI=1S/C25H29NO7S/c1-25-10-9-18-17-8-6-15(27)11-13(17)5-7-19(18)20(25)22(21(28)23(25)29)33-24(30)14-3-2-4-16(12-14)34(26,31)32/h2-4,6,8,11-12,18-23,27-29H,5,7,9-10H2,1H3,(H2,26,31,32)/t18?,19?,20?,21-,22?,23+,25+/m1/s1
InChIKeyLYEUMNAHZTZDLM-MZILWHQQSA-N
XLogP2.06
TPSA147.15 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(13S,15R,16S,17R)-3,16,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl] 3-sulfamoylbenzoate with MolForge

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Related Compounds

[(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
[(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] 2-chloro-5-sulfamoylbenzoate
CID 68819295
(8R,9S,13S,14S,15S,16S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol
CID 175675620
(8R,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,15,16,17-tetrol
CID 66850379
[(13S,17S)-8-ethenyl-3-hydroxy-13-methyl-7,9,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzoate
CID 90757796
(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) sulfamate
CID 22024169
[(8R,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] 1-propylpyridin-1-ium-3-carboxylate
CID 10325182
(8R,9S,13S,14S)-15-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 148549783
(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
[(8R,9S,13S,14S,16R,17R)-3-hydroxy-13-methyl-16-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate
CID 87976467
[(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

Frequently Asked Questions

What is the IUPAC name of [(13S,15R,16S,17R)-3,16,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl] 3-sulfamoylbenzoate?
The IUPAC name of [(13S,15R,16S,17R)-3,16,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl] 3-sulfamoylbenzoate (CID 11540380) is [(13S,15R,16S,17R)-3,16,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl] 3-sulfamoylbenzoate.
What is the SMILES notation for [(13S,15R,16S,17R)-3,16,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl] 3-sulfamoylbenzoate?
The canonical SMILES for [(13S,15R,16S,17R)-3,16,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl] 3-sulfamoylbenzoate is C[C@]12CCC3c4ccc(O)cc4CCC3C1C(OC(=O)c1cccc(S(N)(=O)=O)c1)[C@@H](O)[C@@H]2O.
What is the InChIKey of [(13S,15R,16S,17R)-3,16,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl] 3-sulfamoylbenzoate?
The InChIKey is LYEUMNAHZTZDLM-MZILWHQQSA-N. The full InChI is InChI=1S/C25H29NO7S/c1-25-10-9-18-17-8-6-15(27)11-13(17)5-7-19(18)20(25)22(21(28)23(25)29)33-24(30)14-3-2-4-16(12-14)34(26,31)32/h2-4,6,8,11-12,18-23,27-29H,5,7,9-10H2,1H3,(H2,26,31,32)/t18?,19?,20?,21-,22?,23+,25+/m1/s1.
What are the key properties of [(13S,15R,16S,17R)-3,16,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl] 3-sulfamoylbenzoate?
[(13S,15R,16S,17R)-3,16,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl] 3-sulfamoylbenzoate has a molecular weight of 487.57 g/mol, XLogP of 2.06, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(13S,15R,16S,17R)-3,16,17-trihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-15-yl] 3-sulfamoylbenzoate is sourced from PubChem (CID 11540380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).