(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;pyrrolidine-1-sulfonic acid

C24H33NO5S — CID 170337833

IUPAC(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;pyrrolidine-1-sulfonic acid
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C.O=S(=O)(O)N1CCCC1
InChIInChI=1S/C20H24O2.C4H9NO3S/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2;6-9(7,8)5-3-1-2-4-5/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3;1-4H2,(H,6,7,8)/t16-,17-,18+,19+,20+;/m1./s1
InChIKeyVSCPKDLXEZJZGK-KBRHESHBSA-N
MW447.60 g/mol
LogP3.50
Rot. Bonds1

About (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;pyrrolidine-1-sulfonic acid

(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;pyrrolidine-1-sulfonic acid (PubChem CID 170337833) has the molecular formula C24H33NO5S and a molecular weight of 447.60 g/mol. Its IUPAC name is (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;pyrrolidine-1-sulfonic acid.

Molecular Properties

Compound Name(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;pyrrolidine-1-sulfonic acid
PubChem CID170337833
Molecular FormulaC24H33NO5S
Molecular Weight447.60 g/mol
Exact Mass447.21
IUPAC Name(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;pyrrolidine-1-sulfonic acid
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C.O=S(=O)(O)N1CCCC1
InChIInChI=1S/C20H24O2.C4H9NO3S/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2;6-9(7,8)5-3-1-2-4-5/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3;1-4H2,(H,6,7,8)/t16-,17-,18+,19+,20+;/m1./s1
InChIKeyVSCPKDLXEZJZGK-KBRHESHBSA-N
XLogP3.50
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (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;pyrrolidine-1-sulfonic acid with MolForge

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Related Compounds

(8R,9R,13S,14R,17S)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6093253
(8R,9S,13R,14R,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6994197
(13S,17S)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 16757679
(8S,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 15558445
bis((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);pentahydrate
CID 138394142
(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;methylsulfinylmethane
CID 139146430
bis((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);nitromethane
CID 139145145
(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
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,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
(17S)-13,17-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 6432311

Frequently Asked Questions

What is the IUPAC name of (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;pyrrolidine-1-sulfonic acid?
The IUPAC name of (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;pyrrolidine-1-sulfonic acid (CID 170337833) is (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;pyrrolidine-1-sulfonic acid.
What is the SMILES notation for (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;pyrrolidine-1-sulfonic acid?
The canonical SMILES for (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;pyrrolidine-1-sulfonic acid is C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C.O=S(=O)(O)N1CCCC1.
What is the InChIKey of (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;pyrrolidine-1-sulfonic acid?
The InChIKey is VSCPKDLXEZJZGK-KBRHESHBSA-N. The full InChI is InChI=1S/C20H24O2.C4H9NO3S/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2;6-9(7,8)5-3-1-2-4-5/h1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3;1-4H2,(H,6,7,8)/t16-,17-,18+,19+,20+;/m1./s1.
What are the key properties of (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;pyrrolidine-1-sulfonic acid?
(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;pyrrolidine-1-sulfonic acid has a molecular weight of 447.60 g/mol, XLogP of 3.50, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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;pyrrolidine-1-sulfonic acid is sourced from PubChem (CID 170337833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).