(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

C21H24O3 — CID 174348056

IUPAC(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
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)cc(C=O)c4[C@H]3CCC21C
InChIInChI=1S/C21H24O3/c1-3-21(24)9-7-18-16-5-4-13-10-15(23)11-14(12-22)19(13)17(16)6-8-20(18,21)2/h1,10-12,16-18,23-24H,4-9H2,2H3/t16-,17+,18+,20?,21+/m1/s1
InChIKeyBRMKIQWPYOJEPM-IHZZPTOJSA-N
MW324.42 g/mol
LogP3.43
Rot. Bonds1

About (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

(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 (PubChem CID 174348056) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID174348056
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name(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
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)cc(C=O)c4[C@H]3CCC21C
InChIInChI=1S/C21H24O3/c1-3-21(24)9-7-18-16-5-4-13-10-15(23)11-14(12-22)19(13)17(16)6-8-20(18,21)2/h1,10-12,16-18,23-24H,4-9H2,2H3/t16-,17+,18+,20?,21+/m1/s1
InChIKeyBRMKIQWPYOJEPM-IHZZPTOJSA-N
XLogP3.43
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 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
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
(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
[(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
(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
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
(8R,9S,13S,14S)-1,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 22298473
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)cc(C=O)c4[C@H]3CCC21C.
What is the InChIKey of (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?
The InChIKey is BRMKIQWPYOJEPM-IHZZPTOJSA-N. The full InChI is InChI=1S/C21H24O3/c1-3-21(24)9-7-18-16-5-4-13-10-15(23)11-14(12-22)19(13)17(16)6-8-20(18,21)2/h1,10-12,16-18,23-24H,4-9H2,2H3/t16-,17+,18+,20?,21+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 324.42 g/mol, XLogP of 3.43, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 174348056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).