(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

C21H26O3 — CID 162367345

IUPAC(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
SMILESC#C[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C
InChIInChI=1S/C21H26O3/c1-4-21(23)19(22)12-18-17-7-5-13-11-14(24-3)6-8-15(13)16(17)9-10-20(18,21)2/h1,6,8,11,16-19,22-23H,5,7,9-10,12H2,2-3H3/t16-,17-,18+,19-,20+,21-/m1/s1
InChIKeyUZMYOUPJBRZVTD-OXZADQLBSA-N
MW326.44 g/mol
LogP2.89
Rot. Bonds1

About (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

(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 (PubChem CID 162367345) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162367345
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name(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
SMILESC#C[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C
InChIInChI=1S/C21H26O3/c1-4-21(23)19(22)12-18-17-7-5-13-11-14(24-3)6-8-15(13)16(17)9-10-20(18,21)2/h1,6,8,11,16-19,22-23H,5,7,9-10,12H2,2-3H3/t16-,17-,18+,19-,20+,21-/m1/s1
InChIKeyUZMYOUPJBRZVTD-OXZADQLBSA-N
XLogP2.89
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(17-ethynyl-3-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl) acetate
CID 3716908
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)-3,17,17-trimethoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene
CID 15718548
(8R,9S,13R,14S,16R,17S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16,17-diol
CID 101233329
(8R,9S,13R,14S,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 101235253
(8S,13R,14R,17R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 59912580
(8S,9S,13S,14S,17S)-17-ethynyl-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
CID 22797581
(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
(8S,9S,13R,14R,16R)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-16-ol
CID 124936098
(8R,9S,13S,14S,17R)-3-methoxy-13-methyl-17-[(E)-prop-1-enyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 167581526
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C#C[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@@]21C.
What is the InChIKey of (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?
The InChIKey is UZMYOUPJBRZVTD-OXZADQLBSA-N. The full InChI is InChI=1S/C21H26O3/c1-4-21(23)19(22)12-18-17-7-5-13-11-14(24-3)6-8-15(13)16(17)9-10-20(18,21)2/h1,6,8,11,16-19,22-23H,5,7,9-10,12H2,2-3H3/t16-,17-,18+,19-,20+,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 326.44 g/mol, XLogP of 2.89, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162367345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).