(8R,9S,10S,13S,14S,17S)-2,2,4,4,17-pentadeuterio-10,13-dimethyl-17-(2,2,2-trideuterioacetyl)-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

C21H32O2 — CID 76974632

IUPAC(8R,9S,10S,13S,14S,17S)-2,2,4,4,17-pentadeuterio-10,13-dimethyl-17-(2,2,2-trideuterioacetyl)-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILES[2H]C([2H])([2H])C(=O)[C@@]1([2H])CC[C@H]2[C@@H]3CCC4C([2H])([2H])C(=O)C([2H])([2H])C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14?,16-,17+,18-,19-,20-,21+/m0/s1/i1D3,8D2,12D2,17D
InChIKeyXMRPGKVKISIQBV-FTQPVAKISA-N
MW324.53 g/mol
LogP4.80
Rot. Bonds2

About (8R,9S,10S,13S,14S,17S)-2,2,4,4,17-pentadeuterio-10,13-dimethyl-17-(2,2,2-trideuterioacetyl)-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one

(8R,9S,10S,13S,14S,17S)-2,2,4,4,17-pentadeuterio-10,13-dimethyl-17-(2,2,2-trideuterioacetyl)-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (PubChem CID 76974632) has the molecular formula C21H32O2 and a molecular weight of 324.53 g/mol. Its IUPAC name is (8R,9S,10S,13S,14S,17S)-2,2,4,4,17-pentadeuterio-10,13-dimethyl-17-(2,2,2-trideuterioacetyl)-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8R,9S,10S,13S,14S,17S)-2,2,4,4,17-pentadeuterio-10,13-dimethyl-17-(2,2,2-trideuterioacetyl)-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
PubChem CID76974632
Molecular FormulaC21H32O2
Molecular Weight324.53 g/mol
Exact Mass324.29
IUPAC Name(8R,9S,10S,13S,14S,17S)-2,2,4,4,17-pentadeuterio-10,13-dimethyl-17-(2,2,2-trideuterioacetyl)-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
SMILES[2H]C([2H])([2H])C(=O)[C@@]1([2H])CC[C@H]2[C@@H]3CCC4C([2H])([2H])C(=O)C([2H])([2H])C[C@]4(C)[C@H]3CC[C@@]21C
InChIInChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14?,16-,17+,18-,19-,20-,21+/m0/s1/i1D3,8D2,12D2,17D
InChIKeyXMRPGKVKISIQBV-FTQPVAKISA-N
XLogP4.80
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.53
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (8R,9S,10S,13S,14S,17S)-2,2,4,4,17-pentadeuterio-10,13-dimethyl-17-(2,2,2-trideuterioacetyl)-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one with MolForge

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Related Compounds

(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
1-[(3R,5S,8R,9S,10S,13S,14S,17S)-17-deuterio-3-hydroxy-10,13-dimethyl-3-(trideuteriomethyl)-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 158234963
(5R,8R,9R,13S,14S)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 71051776
(5R,8S,9R,10S,13R,14R,17R)-17-acetyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 124897035
(4aS,4bS,6aS,7S,8R,10aS,10bR,12aS)-7-hydroxy-4a,6a,8-trimethyl-3,4,4b,5,6,7,8,9,10,10a,10b,11,12,12a-tetradecahydro-1H-chrysen-2-one
CID 162902365
(5S,8S,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 162854572
(8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 102306281
(5R,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 68553808
(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 70585837
(3aR,5aR,6R)-6-hydroxy-3a,5a-dimethyl-3,3b,4,5,6,7,8,8a,8b,9,10,10a-dodecahydro-1H-indeno[5,4-e]inden-2-one
CID 133268894
methyl (5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 22295170
methyl (8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylate
CID 22295169

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10S,13S,14S,17S)-2,2,4,4,17-pentadeuterio-10,13-dimethyl-17-(2,2,2-trideuterioacetyl)-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The IUPAC name of (8R,9S,10S,13S,14S,17S)-2,2,4,4,17-pentadeuterio-10,13-dimethyl-17-(2,2,2-trideuterioacetyl)-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one (CID 76974632) is (8R,9S,10S,13S,14S,17S)-2,2,4,4,17-pentadeuterio-10,13-dimethyl-17-(2,2,2-trideuterioacetyl)-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8R,9S,10S,13S,14S,17S)-2,2,4,4,17-pentadeuterio-10,13-dimethyl-17-(2,2,2-trideuterioacetyl)-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8R,9S,10S,13S,14S,17S)-2,2,4,4,17-pentadeuterio-10,13-dimethyl-17-(2,2,2-trideuterioacetyl)-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is [2H]C([2H])([2H])C(=O)[C@@]1([2H])CC[C@H]2[C@@H]3CCC4C([2H])([2H])C(=O)C([2H])([2H])C[C@]4(C)[C@H]3CC[C@@]21C.
What is the InChIKey of (8R,9S,10S,13S,14S,17S)-2,2,4,4,17-pentadeuterio-10,13-dimethyl-17-(2,2,2-trideuterioacetyl)-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
The InChIKey is XMRPGKVKISIQBV-FTQPVAKISA-N. The full InChI is InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14,16-19H,4-12H2,1-3H3/t14?,16-,17+,18-,19-,20-,21+/m0/s1/i1D3,8D2,12D2,17D.
What are the key properties of (8R,9S,10S,13S,14S,17S)-2,2,4,4,17-pentadeuterio-10,13-dimethyl-17-(2,2,2-trideuterioacetyl)-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one?
(8R,9S,10S,13S,14S,17S)-2,2,4,4,17-pentadeuterio-10,13-dimethyl-17-(2,2,2-trideuterioacetyl)-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one has a molecular weight of 324.53 g/mol, XLogP of 4.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,10S,13S,14S,17S)-2,2,4,4,17-pentadeuterio-10,13-dimethyl-17-(2,2,2-trideuterioacetyl)-5,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 76974632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).