(3S,7R,8R,9S,13S,14S,17R)-16,16-dideuterio-17-ethynyl-13-methyl-7-(trideuteriomethyl)-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,17-diol

C21H30O2 — CID 129009601

IUPAC(3S,7R,8R,9S,13S,14S,17R)-16,16-dideuterio-17-ethynyl-13-methyl-7-(trideuteriomethyl)-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILES[2H]C([2H])([2H])[C@@H]1CC2=C(CC[C@H](O)C2)[C@H]2CC[C@@]3(C)[C@@H](CC([2H])([2H])[C@@]3(O)C#C)[C@@H]21
InChIInChI=1S/C21H30O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,15,17-19,22-23H,5-12H2,2-3H3/t13-,15+,17-,18+,19-,20+,21+/m1/s1/i2D3,10D2
InChIKeyYLEUWNOTNJZCBN-QMLFJLJGSA-N
MW319.50 g/mol
LogP3.67
Rot. Bonds1

About (3S,7R,8R,9S,13S,14S,17R)-16,16-dideuterio-17-ethynyl-13-methyl-7-(trideuteriomethyl)-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,17-diol

(3S,7R,8R,9S,13S,14S,17R)-16,16-dideuterio-17-ethynyl-13-methyl-7-(trideuteriomethyl)-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 129009601) has the molecular formula C21H30O2 and a molecular weight of 319.50 g/mol. Its IUPAC name is (3S,7R,8R,9S,13S,14S,17R)-16,16-dideuterio-17-ethynyl-13-methyl-7-(trideuteriomethyl)-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(3S,7R,8R,9S,13S,14S,17R)-16,16-dideuterio-17-ethynyl-13-methyl-7-(trideuteriomethyl)-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID129009601
Molecular FormulaC21H30O2
Molecular Weight319.50 g/mol
Exact Mass319.26
IUPAC Name(3S,7R,8R,9S,13S,14S,17R)-16,16-dideuterio-17-ethynyl-13-methyl-7-(trideuteriomethyl)-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
SMILES[2H]C([2H])([2H])[C@@H]1CC2=C(CC[C@H](O)C2)[C@H]2CC[C@@]3(C)[C@@H](CC([2H])([2H])[C@@]3(O)C#C)[C@@H]21
InChIInChI=1S/C21H30O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,15,17-19,22-23H,5-12H2,2-3H3/t13-,15+,17-,18+,19-,20+,21+/m1/s1/i2D3,10D2
InChIKeyYLEUWNOTNJZCBN-QMLFJLJGSA-N
XLogP3.67
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.50
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,7R,8R,9S,13S,14S,17R)-16,16-dideuterio-17-ethynyl-13-methyl-7-(trideuteriomethyl)-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Related Compounds

(7R,17R)-17-ethynyl-7,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 170257441
[(3R,7R,8R,9S,13S,14S,17R)-17-ethynyl-3-hydroxy-7,13-dimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] hydrogen sulfate
CID 71749376
(7R,8S,9R,13S,14R,17R)-17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 124519220
calcium;(7R,8R,9S,13S,14S,17R)-17-ethynyl-17-hydroxy-7,13-dimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one;hydride
CID 173181448
(7R,8R,9S,13S,14S,17R)-17-ethynyl-7,13-dimethylspiro[1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-ol
CID 71752567
(7R,8R,9S,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 163723032
(3R,8S,9S,11S,13S,14S,17S)-11-but-3-enyl-17-ethynyl-13-methyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 87983764
(8R,9S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 22852840
(8S,9R,13S,14R,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 7061271
[(7R,8R,9S,13S,14S,17R)-17-ethynyl-7,13-dimethyl-3-oxo-1,2,4,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] hydrogen sulfate
CID 102041884
(3S,7R,8S,9S,10S,13S,14S,17R)-17-ethynyl-7,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,10,17-triol
CID 42634301
(7R,8R,9S,10R,13S,14S,17R)-17-ethynyl-7,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 18595696

Frequently Asked Questions

What is the IUPAC name of (3S,7R,8R,9S,13S,14S,17R)-16,16-dideuterio-17-ethynyl-13-methyl-7-(trideuteriomethyl)-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (3S,7R,8R,9S,13S,14S,17R)-16,16-dideuterio-17-ethynyl-13-methyl-7-(trideuteriomethyl)-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,17-diol (CID 129009601) is (3S,7R,8R,9S,13S,14S,17R)-16,16-dideuterio-17-ethynyl-13-methyl-7-(trideuteriomethyl)-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (3S,7R,8R,9S,13S,14S,17R)-16,16-dideuterio-17-ethynyl-13-methyl-7-(trideuteriomethyl)-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (3S,7R,8R,9S,13S,14S,17R)-16,16-dideuterio-17-ethynyl-13-methyl-7-(trideuteriomethyl)-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,17-diol is [2H]C([2H])([2H])[C@@H]1CC2=C(CC[C@H](O)C2)[C@H]2CC[C@@]3(C)[C@@H](CC([2H])([2H])[C@@]3(O)C#C)[C@@H]21.
What is the InChIKey of (3S,7R,8R,9S,13S,14S,17R)-16,16-dideuterio-17-ethynyl-13-methyl-7-(trideuteriomethyl)-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is YLEUWNOTNJZCBN-QMLFJLJGSA-N. The full InChI is InChI=1S/C21H30O2/c1-4-21(23)10-8-18-19-13(2)11-14-12-15(22)5-6-16(14)17(19)7-9-20(18,21)3/h1,13,15,17-19,22-23H,5-12H2,2-3H3/t13-,15+,17-,18+,19-,20+,21+/m1/s1/i2D3,10D2.
What are the key properties of (3S,7R,8R,9S,13S,14S,17R)-16,16-dideuterio-17-ethynyl-13-methyl-7-(trideuteriomethyl)-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,17-diol?
(3S,7R,8R,9S,13S,14S,17R)-16,16-dideuterio-17-ethynyl-13-methyl-7-(trideuteriomethyl)-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 319.50 g/mol, XLogP of 3.67, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,8R,9S,13S,14S,17R)-16,16-dideuterio-17-ethynyl-13-methyl-7-(trideuteriomethyl)-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 129009601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).