[(6S,10R,13S,17S)-6,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,4-dichloro-5-sulfamoylbenzoate

C26H31Cl2NO5S — CID 11548370

IUPAC[(6S,10R,13S,17S)-6,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,4-dichloro-5-sulfamoylbenzoate
SMILESC[C@H]1CC2C(CC[C@@]3(C)C2CC[C@@H]3OC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2Cl)[C@H]2CCC(=O)C=C12
InChIInChI=1S/C26H31Cl2NO5S/c1-13-9-18-16(15-4-3-14(30)10-17(13)15)7-8-26(2)20(18)5-6-24(26)34-25(31)19-11-23(35(29,32)33)22(28)12-21(19)27/h10-13,15-16,18,20,24H,3-9H2,1-2H3,(H2,29,32,33)/t13-,15+,16?,18?,20?,24-,26-/m0/s1
InChIKeyGFXPCGQYHNRYBI-FVPQJZPASA-N
MW540.51 g/mol
LogP5.55
Rot. Bonds3

About [(6S,10R,13S,17S)-6,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,4-dichloro-5-sulfamoylbenzoate

[(6S,10R,13S,17S)-6,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,4-dichloro-5-sulfamoylbenzoate (PubChem CID 11548370) has the molecular formula C26H31Cl2NO5S and a molecular weight of 540.51 g/mol. Its IUPAC name is [(6S,10R,13S,17S)-6,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,4-dichloro-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[(6S,10R,13S,17S)-6,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,4-dichloro-5-sulfamoylbenzoate
PubChem CID11548370
Molecular FormulaC26H31Cl2NO5S
Molecular Weight540.51 g/mol
Exact Mass539.13
IUPAC Name[(6S,10R,13S,17S)-6,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,4-dichloro-5-sulfamoylbenzoate
SMILESC[C@H]1CC2C(CC[C@@]3(C)C2CC[C@@H]3OC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2Cl)[C@H]2CCC(=O)C=C12
InChIInChI=1S/C26H31Cl2NO5S/c1-13-9-18-16(15-4-3-14(30)10-17(13)15)7-8-26(2)20(18)5-6-24(26)34-25(31)19-11-23(35(29,32)33)22(28)12-21(19)27/h10-13,15-16,18,20,24H,3-9H2,1-2H3,(H2,29,32,33)/t13-,15+,16?,18?,20?,24-,26-/m0/s1
InChIKeyGFXPCGQYHNRYBI-FVPQJZPASA-N
XLogP5.55
TPSA103.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.51
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(6S,10R,13S,17S)-6,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,4-dichloro-5-sulfamoylbenzoate with MolForge

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Related Compounds

[(13S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,3-dimethoxy-5-sulfamoylbenzoate
CID 11670814
[(7R,13S,17S)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-methoxy-5-sulfamoylbenzoate
CID 11555136
[(7R,8R,9S,10R,13S,14S,17S)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-sulfamoylbenzoate
CID 11619779
(13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl) benzoate
CID 5144129
[(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
[2-[(6S,8R,9R,10S,13S,14S,17R)-17-hydroxy-6,13-dimethyl-3-oxo-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
CID 172970516
azane;2-[[(10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]oxycarbonyl]benzenesulfonic acid
CID 173200207
[(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
[(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-methylpentanoate
CID 24848580
[(7R,9S,14S,17S)-7,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 22534
(6S,8R,9S,10R,13S,14S,17S)-6-fluoro-17-(2-hydroxyacetyl)-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 57039635

Frequently Asked Questions

What is the IUPAC name of [(6S,10R,13S,17S)-6,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,4-dichloro-5-sulfamoylbenzoate?
The IUPAC name of [(6S,10R,13S,17S)-6,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,4-dichloro-5-sulfamoylbenzoate (CID 11548370) is [(6S,10R,13S,17S)-6,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,4-dichloro-5-sulfamoylbenzoate.
What is the SMILES notation for [(6S,10R,13S,17S)-6,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,4-dichloro-5-sulfamoylbenzoate?
The canonical SMILES for [(6S,10R,13S,17S)-6,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,4-dichloro-5-sulfamoylbenzoate is C[C@H]1CC2C(CC[C@@]3(C)C2CC[C@@H]3OC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2Cl)[C@H]2CCC(=O)C=C12.
What is the InChIKey of [(6S,10R,13S,17S)-6,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,4-dichloro-5-sulfamoylbenzoate?
The InChIKey is GFXPCGQYHNRYBI-FVPQJZPASA-N. The full InChI is InChI=1S/C26H31Cl2NO5S/c1-13-9-18-16(15-4-3-14(30)10-17(13)15)7-8-26(2)20(18)5-6-24(26)34-25(31)19-11-23(35(29,32)33)22(28)12-21(19)27/h10-13,15-16,18,20,24H,3-9H2,1-2H3,(H2,29,32,33)/t13-,15+,16?,18?,20?,24-,26-/m0/s1.
What are the key properties of [(6S,10R,13S,17S)-6,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,4-dichloro-5-sulfamoylbenzoate?
[(6S,10R,13S,17S)-6,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,4-dichloro-5-sulfamoylbenzoate has a molecular weight of 540.51 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,10R,13S,17S)-6,13-dimethyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 2,4-dichloro-5-sulfamoylbenzoate is sourced from PubChem (CID 11548370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).