(8R,9S,13S,14S,16R,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-1,3,16,17-tetrol

C20H24O4 — CID 22789116

IUPAC(8R,9S,13S,14S,16R,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-1,3,16,17-tetrol
SMILESC#C[C@]1(O)[C@H](O)C[C@H]2[C@H]3CCc4cc(O)cc(O)c4[C@H]3CC[C@@]21C
InChIInChI=1S/C20H24O4/c1-3-20(24)17(23)10-15-13-5-4-11-8-12(21)9-16(22)18(11)14(13)6-7-19(15,20)2/h1,8-9,13-15,17,21-24H,4-7,10H2,2H3/t13-,14-,15-,17+,19-,20-/m0/s1
InChIKeyIDNHRBXCWNEXHC-OPDDSMGGSA-N
MW328.41 g/mol
LogP2.29
Rot. Bonds

About (8R,9S,13S,14S,16R,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-1,3,16,17-tetrol

(8R,9S,13S,14S,16R,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-1,3,16,17-tetrol (PubChem CID 22789116) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is (8R,9S,13S,14S,16R,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-1,3,16,17-tetrol.

Molecular Properties

Compound Name(8R,9S,13S,14S,16R,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-1,3,16,17-tetrol
PubChem CID22789116
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name(8R,9S,13S,14S,16R,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-1,3,16,17-tetrol
SMILESC#C[C@]1(O)[C@H](O)C[C@H]2[C@H]3CCc4cc(O)cc(O)c4[C@H]3CC[C@@]21C
InChIInChI=1S/C20H24O4/c1-3-20(24)17(23)10-15-13-5-4-11-8-12(21)9-16(22)18(11)14(13)6-7-19(15,20)2/h1,8-9,13-15,17,21-24H,4-7,10H2,2H3/t13-,14-,15-,17+,19-,20-/m0/s1
InChIKeyIDNHRBXCWNEXHC-OPDDSMGGSA-N
XLogP2.29
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (8R,9S,13S,14S,16R,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-1,3,16,17-tetrol with MolForge

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Related Compounds

(8S,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3,17-triol
CID 22791077
17-ethynyl-16-fluoro-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CID 14728728
(8R,9S,13S,14S,16R,17S)-17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-16,17-diol
CID 162367345
(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3-diol
CID 154339603
(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
(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,16R,17S)-17-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol
CID 70503537
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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,16R,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-1,3,16,17-tetrol?
The IUPAC name of (8R,9S,13S,14S,16R,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-1,3,16,17-tetrol (CID 22789116) is (8R,9S,13S,14S,16R,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-1,3,16,17-tetrol.
What is the SMILES notation for (8R,9S,13S,14S,16R,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-1,3,16,17-tetrol?
The canonical SMILES for (8R,9S,13S,14S,16R,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-1,3,16,17-tetrol is C#C[C@]1(O)[C@H](O)C[C@H]2[C@H]3CCc4cc(O)cc(O)c4[C@H]3CC[C@@]21C.
What is the InChIKey of (8R,9S,13S,14S,16R,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-1,3,16,17-tetrol?
The InChIKey is IDNHRBXCWNEXHC-OPDDSMGGSA-N. The full InChI is InChI=1S/C20H24O4/c1-3-20(24)17(23)10-15-13-5-4-11-8-12(21)9-16(22)18(11)14(13)6-7-19(15,20)2/h1,8-9,13-15,17,21-24H,4-7,10H2,2H3/t13-,14-,15-,17+,19-,20-/m0/s1.
What are the key properties of (8R,9S,13S,14S,16R,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-1,3,16,17-tetrol?
(8R,9S,13S,14S,16R,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-1,3,16,17-tetrol has a molecular weight of 328.41 g/mol, XLogP of 2.29, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,16R,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-1,3,16,17-tetrol is sourced from PubChem (CID 22789116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).