[(3S,5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-5-sulfamoylpentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C28H49NO4S — CID 163674526

IUPAC[(3S,5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-5-sulfamoylpentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC[C@H]1CC2C3CC[C@H]([C@H](C)CCCS(N)(=O)=O)[C@@]3(C)CCC2[C@@]2(C)CC[C@H](OC(C)=O)C[C@@H]12
InChIInChI=1S/C28H49NO4S/c1-6-20-16-22-24-10-9-23(18(2)8-7-15-34(29,31)32)27(24,4)14-12-25(22)28(5)13-11-21(17-26(20)28)33-19(3)30/h18,20-26H,6-17H2,1-5H3,(H2,29,31,32)/t18-,20+,21+,22?,23-,24?,25?,26+,27-,28-/m1/s1
InChIKeyJFMOAWUASOJERM-BCVXIHDESA-N
MW495.77 g/mol
LogP5.92
Rot. Bonds7

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

[(3S,5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-5-sulfamoylpentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 163674526) has the molecular formula C28H49NO4S and a molecular weight of 495.77 g/mol. Its IUPAC name is [(3S,5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-5-sulfamoylpentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-5-sulfamoylpentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID163674526
Molecular FormulaC28H49NO4S
Molecular Weight495.77 g/mol
Exact Mass495.34
IUPAC Name[(3S,5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-5-sulfamoylpentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESCC[C@H]1CC2C3CC[C@H]([C@H](C)CCCS(N)(=O)=O)[C@@]3(C)CCC2[C@@]2(C)CC[C@H](OC(C)=O)C[C@@H]12
InChIInChI=1S/C28H49NO4S/c1-6-20-16-22-24-10-9-23(18(2)8-7-15-34(29,31)32)27(24,4)14-12-25(22)28(5)13-11-21(17-26(20)28)33-19(3)30/h18,20-26H,6-17H2,1-5H3,(H2,29,31,32)/t18-,20+,21+,22?,23-,24?,25?,26+,27-,28-/m1/s1
InChIKeyJFMOAWUASOJERM-BCVXIHDESA-N
XLogP5.92
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.77
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(3S,5S,6S,8R,9R,10R,13S,14R,17S)-6-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124914346
[(3S,5S,6R,8S,9S,10R,13R,14S,17R)-6-acetyloxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99574650
[(3R,5S,6S,8S,9S,10R,13R,14S,17R)-6-acetyloxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 88748253
(3S,5S,6R,10S,13R,17R)-6-ethyl-17-[(2R)-5-hydroxypentan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 118549246
[(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-oxoheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 135056239
4-(6-ethyl-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
CID 123414536
[(3R,6R,7R,8S,9S,14S)-7-acetyloxy-17-[(2R)-7-cyanoheptan-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 145089785
[(3S,5S,8S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 134922434
ethyl (4R)-4-[(5R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 162639955
[(3R,5S,8R,9R,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-5-methylhexan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 163081386
[(3R,6R,7R,8S,9S,14S)-7-acetyloxy-17-[(E,2R)-7-cyanohept-6-en-2-yl]-6-ethyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 121369053
[(3R,6R,7R,8S,9S,14S)-7-acetyloxy-6-ethyl-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 148534177

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-5-sulfamoylpentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-5-sulfamoylpentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 163674526) is [(3S,5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-5-sulfamoylpentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-5-sulfamoylpentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-5-sulfamoylpentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is CC[C@H]1CC2C3CC[C@H]([C@H](C)CCCS(N)(=O)=O)[C@@]3(C)CCC2[C@@]2(C)CC[C@H](OC(C)=O)C[C@@H]12.
What is the InChIKey of [(3S,5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-5-sulfamoylpentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is JFMOAWUASOJERM-BCVXIHDESA-N. The full InChI is InChI=1S/C28H49NO4S/c1-6-20-16-22-24-10-9-23(18(2)8-7-15-34(29,31)32)27(24,4)14-12-25(22)28(5)13-11-21(17-26(20)28)33-19(3)30/h18,20-26H,6-17H2,1-5H3,(H2,29,31,32)/t18-,20+,21+,22?,23-,24?,25?,26+,27-,28-/m1/s1.
What are the key properties of [(3S,5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-5-sulfamoylpentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-5-sulfamoylpentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 495.77 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,6S,10S,13R,17R)-6-ethyl-10,13-dimethyl-17-[(2R)-5-sulfamoylpentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 163674526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).