(6R,8R,9S,10R,13S,14S)-2,2,4,6,16,16-hexadeuterio-6-hydroxy-10,13-dimethyl-1,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione

C19H26O3 — CID 71748895

IUPAC(6R,8R,9S,10R,13S,14S)-2,2,4,6,16,16-hexadeuterio-6-hydroxy-10,13-dimethyl-1,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione
SMILES[2H]C1=C2[C@](C)(CC([2H])([2H])C1=O)[C@H]1CC[C@]3(C)C(=O)C([2H])([2H])C[C@H]3[C@@H]1C[C@@]2([2H])O
InChIInChI=1S/C19H26O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,16,21H,3-8,10H2,1-2H3/t12-,13-,14-,16+,18+,19-/m0/s1/i4D2,5D2,9D,16D
InChIKeyWVAMBAWFDOYFOD-QFIMOSOKSA-N
MW308.45 g/mol
LogP3.06
Rot. Bonds

About (6R,8R,9S,10R,13S,14S)-2,2,4,6,16,16-hexadeuterio-6-hydroxy-10,13-dimethyl-1,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione

(6R,8R,9S,10R,13S,14S)-2,2,4,6,16,16-hexadeuterio-6-hydroxy-10,13-dimethyl-1,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione (PubChem CID 71748895) has the molecular formula C19H26O3 and a molecular weight of 308.45 g/mol. Its IUPAC name is (6R,8R,9S,10R,13S,14S)-2,2,4,6,16,16-hexadeuterio-6-hydroxy-10,13-dimethyl-1,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione.

Molecular Properties

Compound Name(6R,8R,9S,10R,13S,14S)-2,2,4,6,16,16-hexadeuterio-6-hydroxy-10,13-dimethyl-1,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione
PubChem CID71748895
Molecular FormulaC19H26O3
Molecular Weight308.45 g/mol
Exact Mass308.23
IUPAC Name(6R,8R,9S,10R,13S,14S)-2,2,4,6,16,16-hexadeuterio-6-hydroxy-10,13-dimethyl-1,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione
SMILES[2H]C1=C2[C@](C)(CC([2H])([2H])C1=O)[C@H]1CC[C@]3(C)C(=O)C([2H])([2H])C[C@H]3[C@@H]1C[C@@]2([2H])O
InChIInChI=1S/C19H26O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,16,21H,3-8,10H2,1-2H3/t12-,13-,14-,16+,18+,19-/m0/s1/i4D2,5D2,9D,16D
InChIKeyWVAMBAWFDOYFOD-QFIMOSOKSA-N
XLogP3.06
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6R,8R,9S,10R,13S,14S)-2,2,4,6,16,16-hexadeuterio-6-hydroxy-10,13-dimethyl-1,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione with MolForge

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Related Compounds

(8R,9S,10R,13S,14S)-2,2,4,6,6-pentadeuterio-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 59476905
(8R,9S,10R,13S,14S,17R)-2,2,4,6,6-pentadeuterio-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-3-one
CID 71750587
(6R,8R,9S,13S,14S)-6-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 70987856
(3S,6R,8R,9S,10R,13S,14S)-3,6-dihydroxy-10,13-dimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 15341083
3,4-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 18978539
16,16-dideuterio-6-(dideuterio(113C)methylidene)-10,13-dimethyl-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthrene-3,17-dione
CID 154812408
(8R,9S,10R,13S,14S)-6-hydroperoxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 11427131
(5S,8R,9S,10S,13S,14S)-2,2,4,4,16,16-hexadeuterio-10,13-dimethyl-1,5,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthrene-3,17-dione
CID 171379376
(8R,9S,13S,14S)-16,16-dideuterio-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
CID 22967916
(6S)-6,10,13-trimethyl-1,2,3,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 23644982
(6R,8S,9S,10R,13S,14R)-6-bromo-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 159450314
(1S,2R,5R,7S,9S,11R,12S,16S)-5-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,7.07,9.012,16]octadecan-15-one
CID 11243586

Frequently Asked Questions

What is the IUPAC name of (6R,8R,9S,10R,13S,14S)-2,2,4,6,16,16-hexadeuterio-6-hydroxy-10,13-dimethyl-1,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione?
The IUPAC name of (6R,8R,9S,10R,13S,14S)-2,2,4,6,16,16-hexadeuterio-6-hydroxy-10,13-dimethyl-1,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione (CID 71748895) is (6R,8R,9S,10R,13S,14S)-2,2,4,6,16,16-hexadeuterio-6-hydroxy-10,13-dimethyl-1,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione.
What is the SMILES notation for (6R,8R,9S,10R,13S,14S)-2,2,4,6,16,16-hexadeuterio-6-hydroxy-10,13-dimethyl-1,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione?
The canonical SMILES for (6R,8R,9S,10R,13S,14S)-2,2,4,6,16,16-hexadeuterio-6-hydroxy-10,13-dimethyl-1,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione is [2H]C1=C2[C@](C)(CC([2H])([2H])C1=O)[C@H]1CC[C@]3(C)C(=O)C([2H])([2H])C[C@H]3[C@@H]1C[C@@]2([2H])O.
What is the InChIKey of (6R,8R,9S,10R,13S,14S)-2,2,4,6,16,16-hexadeuterio-6-hydroxy-10,13-dimethyl-1,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione?
The InChIKey is WVAMBAWFDOYFOD-QFIMOSOKSA-N. The full InChI is InChI=1S/C19H26O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14,16,21H,3-8,10H2,1-2H3/t12-,13-,14-,16+,18+,19-/m0/s1/i4D2,5D2,9D,16D.
What are the key properties of (6R,8R,9S,10R,13S,14S)-2,2,4,6,16,16-hexadeuterio-6-hydroxy-10,13-dimethyl-1,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione?
(6R,8R,9S,10R,13S,14S)-2,2,4,6,16,16-hexadeuterio-6-hydroxy-10,13-dimethyl-1,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione has a molecular weight of 308.45 g/mol, XLogP of 3.06, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8R,9S,10R,13S,14S)-2,2,4,6,16,16-hexadeuterio-6-hydroxy-10,13-dimethyl-1,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthrene-3,17-dione is sourced from PubChem (CID 71748895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).