[(8R,9S,14S)-13-ethyl-17-ethynyl-17-hydroxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N,N-dimethylsulfamate

C23H31NO4S — CID 3036213

IUPAC[(8R,9S,14S)-13-ethyl-17-ethynyl-17-hydroxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N,N-dimethylsulfamate
SMILESC#CC1(O)CC[C@H]2[C@@H]3CCc4cc(OS(=O)(=O)N(C)C)ccc4[C@H]3CCC21CC
InChIInChI=1S/C23H31NO4S/c1-5-22-13-11-19-18-10-8-17(28-29(26,27)24(3)4)15-16(18)7-9-20(19)21(22)12-14-23(22,25)6-2/h2,8,10,15,19-21,25H,5,7,9,11-14H2,1,3-4H3/t19-,20-,21+,22?,23?/m1/s1
InChIKeyZBACBJUPJKFZST-OKXYMDNISA-N
MW417.57 g/mol
LogP3.48
Rot. Bonds4

About [(8R,9S,14S)-13-ethyl-17-ethynyl-17-hydroxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N,N-dimethylsulfamate

[(8R,9S,14S)-13-ethyl-17-ethynyl-17-hydroxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N,N-dimethylsulfamate (PubChem CID 3036213) has the molecular formula C23H31NO4S and a molecular weight of 417.57 g/mol. Its IUPAC name is [(8R,9S,14S)-13-ethyl-17-ethynyl-17-hydroxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N,N-dimethylsulfamate.

Molecular Properties

Compound Name[(8R,9S,14S)-13-ethyl-17-ethynyl-17-hydroxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N,N-dimethylsulfamate
PubChem CID3036213
Molecular FormulaC23H31NO4S
Molecular Weight417.57 g/mol
Exact Mass417.20
IUPAC Name[(8R,9S,14S)-13-ethyl-17-ethynyl-17-hydroxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N,N-dimethylsulfamate
SMILESC#CC1(O)CC[C@H]2[C@@H]3CCc4cc(OS(=O)(=O)N(C)C)ccc4[C@H]3CCC21CC
InChIInChI=1S/C23H31NO4S/c1-5-22-13-11-19-18-10-8-17(28-29(26,27)24(3)4)15-16(18)7-9-20(19)21(22)12-14-23(22,25)6-2/h2,8,10,15,19-21,25H,5,7,9,11-14H2,1,3-4H3/t19-,20-,21+,22?,23?/m1/s1
InChIKeyZBACBJUPJKFZST-OKXYMDNISA-N
XLogP3.48
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.57
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(8R,9S,14S)-13-ethyl-17-ethynyl-17-hydroxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N,N-dimethylsulfamate with MolForge

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Related Compounds

(8R,9R,13S,14S,17R)-13-ethyl-17-ethynyl-3-methoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 124638614
(13S,17R)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 12598376
[(8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 22790936
[(8R,9S,13S,14S,17S)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] acetate
CID 13486014
bis[(13S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] but-2-enedioate
CID 91348249
[(8R,9S,13S,14S,17S)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] 5-(dimethylamino)naphthalene-1-sulfonate
CID 12989300
[1-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxy]-3-[(17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl)oxysulfonyl]-1-oxopropan-2-yl]azanium
CID 21034072
(8R,9S,10R,13S,14S)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one;(8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 87611166
13'-ethyl-3'-methoxy-5,5-dimethylspiro[1,3-dioxane-2,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]
CID 145361466
(8S,9S,13S,14S,17R)-17-ethyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 163052602
[(13S,17R)-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] (2S)-2-amino-3-hydroxypropanoate
CID 87285663
17-ethynyl-13-methyl-3-(3-methylbut-2-enoxy)-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 44539114

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,14S)-13-ethyl-17-ethynyl-17-hydroxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N,N-dimethylsulfamate?
The IUPAC name of [(8R,9S,14S)-13-ethyl-17-ethynyl-17-hydroxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N,N-dimethylsulfamate (CID 3036213) is [(8R,9S,14S)-13-ethyl-17-ethynyl-17-hydroxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N,N-dimethylsulfamate.
What is the SMILES notation for [(8R,9S,14S)-13-ethyl-17-ethynyl-17-hydroxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N,N-dimethylsulfamate?
The canonical SMILES for [(8R,9S,14S)-13-ethyl-17-ethynyl-17-hydroxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N,N-dimethylsulfamate is C#CC1(O)CC[C@H]2[C@@H]3CCc4cc(OS(=O)(=O)N(C)C)ccc4[C@H]3CCC21CC.
What is the InChIKey of [(8R,9S,14S)-13-ethyl-17-ethynyl-17-hydroxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N,N-dimethylsulfamate?
The InChIKey is ZBACBJUPJKFZST-OKXYMDNISA-N. The full InChI is InChI=1S/C23H31NO4S/c1-5-22-13-11-19-18-10-8-17(28-29(26,27)24(3)4)15-16(18)7-9-20(19)21(22)12-14-23(22,25)6-2/h2,8,10,15,19-21,25H,5,7,9,11-14H2,1,3-4H3/t19-,20-,21+,22?,23?/m1/s1.
What are the key properties of [(8R,9S,14S)-13-ethyl-17-ethynyl-17-hydroxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N,N-dimethylsulfamate?
[(8R,9S,14S)-13-ethyl-17-ethynyl-17-hydroxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N,N-dimethylsulfamate has a molecular weight of 417.57 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,14S)-13-ethyl-17-ethynyl-17-hydroxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] N,N-dimethylsulfamate is sourced from PubChem (CID 3036213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).