[(8S,9S,10R,13S,14S,17R)-2,2-dideuterio-6,13-dimethyl-3-oxo-17-(2,2,2-trideuterioacetyl)-8,9,10,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

C23H30O4 — CID 118988645

IUPAC[(8S,9S,10R,13S,14S,17R)-2,2-dideuterio-6,13-dimethyl-3-oxo-17-(2,2,2-trideuterioacetyl)-8,9,10,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SMILES[2H]C([2H])([2H])C(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)C([2H])([2H])C[C@@H]4[C@H]3CC[C@@]21C
InChIInChI=1S/C23H30O4/c1-13-11-20-18(17-6-5-16(26)12-19(13)17)7-9-22(4)21(20)8-10-23(22,14(2)24)27-15(3)25/h11-12,17-18,20-21H,5-10H2,1-4H3/t17-,18-,20-,21+,22+,23+/m1/s1/i2D3,5D2
InChIKeyIIVBFTNIGYRNQY-BDOXKDRZSA-N
MW375.52 g/mol
LogP4.19
Rot. Bonds3

About [(8S,9S,10R,13S,14S,17R)-2,2-dideuterio-6,13-dimethyl-3-oxo-17-(2,2,2-trideuterioacetyl)-8,9,10,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate

[(8S,9S,10R,13S,14S,17R)-2,2-dideuterio-6,13-dimethyl-3-oxo-17-(2,2,2-trideuterioacetyl)-8,9,10,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 118988645) has the molecular formula C23H30O4 and a molecular weight of 375.52 g/mol. Its IUPAC name is [(8S,9S,10R,13S,14S,17R)-2,2-dideuterio-6,13-dimethyl-3-oxo-17-(2,2,2-trideuterioacetyl)-8,9,10,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(8S,9S,10R,13S,14S,17R)-2,2-dideuterio-6,13-dimethyl-3-oxo-17-(2,2,2-trideuterioacetyl)-8,9,10,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
PubChem CID118988645
Molecular FormulaC23H30O4
Molecular Weight375.52 g/mol
Exact Mass375.25
IUPAC Name[(8S,9S,10R,13S,14S,17R)-2,2-dideuterio-6,13-dimethyl-3-oxo-17-(2,2,2-trideuterioacetyl)-8,9,10,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
SMILES[2H]C([2H])([2H])C(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)C([2H])([2H])C[C@@H]4[C@H]3CC[C@@]21C
InChIInChI=1S/C23H30O4/c1-13-11-20-18(17-6-5-16(26)12-19(13)17)7-9-22(4)21(20)8-10-23(22,14(2)24)27-15(3)25/h11-12,17-18,20-21H,5-10H2,1-4H3/t17-,18-,20-,21+,22+,23+/m1/s1/i2D3,5D2
InChIKeyIIVBFTNIGYRNQY-BDOXKDRZSA-N
XLogP4.19
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(8S,9S,10R,13S,14S,17R)-2,2-dideuterio-6,13-dimethyl-3-oxo-17-(2,2,2-trideuterioacetyl)-8,9,10,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

[(8S,9S,10S,13S,14S,17R)-17-acetyl-6-(hydroxymethyl)-13-methyl-3-oxo-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 175082046
[(8S,9R,10R,13S,14R,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 11872394
[(8R,9S,10R,13S,14S,17S)-17-acetyl-6,10,13-trimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate
CID 22983890
[(8R,9S,10R,13S,14S,17R)-17-acetyl-13-methyl-3-oxo-1,2,8,9,10,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 22798397
[(13S,17R)-17-acetyl-13-methyl-6-methylidene-3-oxo-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 45357920
[(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate;benzene-1,4-diol
CID 70432189
methyl (10R,13S,17S)-17-acetyloxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17-carboxylate
CID 59048312
(17-acetyl-17-acetyloxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-2-yl) acetate
CID 624302
[(2R,8R,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
CID 22295673
[(8R,9S,10R,13S,14S,17R)-17-acetyl-17-acetyloxy-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
CID 22295672
[(13S)-17-acetyl-6,13-dimethyl-3-oxo-1,2,4,8,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 91427008
(17-acetyl-6-chloro-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl) acetate
CID 2714

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,13S,14S,17R)-2,2-dideuterio-6,13-dimethyl-3-oxo-17-(2,2,2-trideuterioacetyl)-8,9,10,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(8S,9S,10R,13S,14S,17R)-2,2-dideuterio-6,13-dimethyl-3-oxo-17-(2,2,2-trideuterioacetyl)-8,9,10,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate (CID 118988645) is [(8S,9S,10R,13S,14S,17R)-2,2-dideuterio-6,13-dimethyl-3-oxo-17-(2,2,2-trideuterioacetyl)-8,9,10,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(8S,9S,10R,13S,14S,17R)-2,2-dideuterio-6,13-dimethyl-3-oxo-17-(2,2,2-trideuterioacetyl)-8,9,10,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(8S,9S,10R,13S,14S,17R)-2,2-dideuterio-6,13-dimethyl-3-oxo-17-(2,2,2-trideuterioacetyl)-8,9,10,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is [2H]C([2H])([2H])C(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)C([2H])([2H])C[C@@H]4[C@H]3CC[C@@]21C.
What is the InChIKey of [(8S,9S,10R,13S,14S,17R)-2,2-dideuterio-6,13-dimethyl-3-oxo-17-(2,2,2-trideuterioacetyl)-8,9,10,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is IIVBFTNIGYRNQY-BDOXKDRZSA-N. The full InChI is InChI=1S/C23H30O4/c1-13-11-20-18(17-6-5-16(26)12-19(13)17)7-9-22(4)21(20)8-10-23(22,14(2)24)27-15(3)25/h11-12,17-18,20-21H,5-10H2,1-4H3/t17-,18-,20-,21+,22+,23+/m1/s1/i2D3,5D2.
What are the key properties of [(8S,9S,10R,13S,14S,17R)-2,2-dideuterio-6,13-dimethyl-3-oxo-17-(2,2,2-trideuterioacetyl)-8,9,10,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate?
[(8S,9S,10R,13S,14S,17R)-2,2-dideuterio-6,13-dimethyl-3-oxo-17-(2,2,2-trideuterioacetyl)-8,9,10,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 375.52 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S,9S,10R,13S,14S,17R)-2,2-dideuterio-6,13-dimethyl-3-oxo-17-(2,2,2-trideuterioacetyl)-8,9,10,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 118988645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).