[(8S,9S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] (2S)-2-amino-3-hydroxypropanoate

C23H29NO5 — CID 174558129

IUPAC[(8S,9S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] (2S)-2-amino-3-hydroxypropanoate
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)cc(OC(=O)[C@@H](N)CO)c4[C@H]3CCC21C
InChIInChI=1S/C23H29NO5/c1-3-23(28)9-7-17-15-5-4-13-10-14(26)11-19(29-21(27)18(24)12-25)20(13)16(15)6-8-22(17,23)2/h1,10-11,15-18,25-26,28H,4-9,12,24H2,2H3/t15-,16+,17+,18+,22?,23+/m1/s1
InChIKeyGENQTXPSXFXHAT-MOZFCGDESA-N
MW399.49 g/mol
LogP1.84
Rot. Bonds3

About [(8S,9S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] (2S)-2-amino-3-hydroxypropanoate

[(8S,9S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] (2S)-2-amino-3-hydroxypropanoate (PubChem CID 174558129) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is [(8S,9S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] (2S)-2-amino-3-hydroxypropanoate.

Molecular Properties

Compound Name[(8S,9S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] (2S)-2-amino-3-hydroxypropanoate
PubChem CID174558129
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name[(8S,9S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] (2S)-2-amino-3-hydroxypropanoate
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)cc(OC(=O)[C@@H](N)CO)c4[C@H]3CCC21C
InChIInChI=1S/C23H29NO5/c1-3-23(28)9-7-17-15-5-4-13-10-14(26)11-19(29-21(27)18(24)12-25)20(13)16(15)6-8-22(17,23)2/h1,10-11,15-18,25-26,28H,4-9,12,24H2,2H3/t15-,16+,17+,18+,22?,23+/m1/s1
InChIKeyGENQTXPSXFXHAT-MOZFCGDESA-N
XLogP1.84
TPSA113.01 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(8S,9S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] (2S)-2-amino-3-hydroxypropanoate with MolForge

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Related Compounds

[(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
(2S)-2-amino-3,3-bis[(8R,9S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]pentanedioic acid
CID 87941398
(8R,9S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-1-carbaldehyde
CID 174348056
3,3-bis[(8R,9S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl]hexanedioic acid
CID 87926263
[(8S,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl] (8S,9S,14S,17R)-3-[[(8S,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]oxy]-17-ethynyl-17-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-1-sulfonate
CID 87990646
(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
(13S,17S)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 16757679
(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
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
[(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

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] (2S)-2-amino-3-hydroxypropanoate?
The IUPAC name of [(8S,9S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] (2S)-2-amino-3-hydroxypropanoate (CID 174558129) is [(8S,9S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] (2S)-2-amino-3-hydroxypropanoate.
What is the SMILES notation for [(8S,9S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] (2S)-2-amino-3-hydroxypropanoate?
The canonical SMILES for [(8S,9S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] (2S)-2-amino-3-hydroxypropanoate is C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)cc(OC(=O)[C@@H](N)CO)c4[C@H]3CCC21C.
What is the InChIKey of [(8S,9S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] (2S)-2-amino-3-hydroxypropanoate?
The InChIKey is GENQTXPSXFXHAT-MOZFCGDESA-N. The full InChI is InChI=1S/C23H29NO5/c1-3-23(28)9-7-17-15-5-4-13-10-14(26)11-19(29-21(27)18(24)12-25)20(13)16(15)6-8-22(17,23)2/h1,10-11,15-18,25-26,28H,4-9,12,24H2,2H3/t15-,16+,17+,18+,22?,23+/m1/s1.
What are the key properties of [(8S,9S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] (2S)-2-amino-3-hydroxypropanoate?
[(8S,9S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] (2S)-2-amino-3-hydroxypropanoate has a molecular weight of 399.49 g/mol, XLogP of 1.84, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,14S,17R)-17-ethynyl-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-1-yl] (2S)-2-amino-3-hydroxypropanoate is sourced from PubChem (CID 174558129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).