[(8R,9S,13S,14S)-16,16,17-trideuterio-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] acetate

C20H26O3 — CID 139026127

IUPAC[(8R,9S,13S,14S)-16,16,17-trideuterio-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILES[2H]C1([2H])C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(C)C1([2H])OC(C)=O
InChIInChI=1S/C20H26O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3/t16-,17-,18+,19?,20+/m1/s1/i8D2,19D
InChIKeyQAHOQNJVHDHYRN-JBQLPPLPSA-N
MW317.44 g/mol
LogP4.18
Rot. Bonds1

About [(8R,9S,13S,14S)-16,16,17-trideuterio-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] acetate

[(8R,9S,13S,14S)-16,16,17-trideuterio-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 139026127) has the molecular formula C20H26O3 and a molecular weight of 317.44 g/mol. Its IUPAC name is [(8R,9S,13S,14S)-16,16,17-trideuterio-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

Compound Name[(8R,9S,13S,14S)-16,16,17-trideuterio-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] acetate
PubChem CID139026127
Molecular FormulaC20H26O3
Molecular Weight317.44 g/mol
Exact Mass317.21
IUPAC Name[(8R,9S,13S,14S)-16,16,17-trideuterio-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] acetate
SMILES[2H]C1([2H])C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(C)C1([2H])OC(C)=O
InChIInChI=1S/C20H26O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3/t16-,17-,18+,19?,20+/m1/s1/i8D2,19D
InChIKeyQAHOQNJVHDHYRN-JBQLPPLPSA-N
XLogP4.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(8R,9S,13S,14S)-16,16,17-trideuterio-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] acetate with MolForge

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Related Compounds

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S,17S)-16,16,17-trideuterio-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl]oxy]oxane-2-carboxylic acid
CID 169440007
acetic acid;(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158530007
(3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 2,2-dimethylpropanoate
CID 85170411
(8R,9S,13S,14R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54403267
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326
[(17S)-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] acetate
CID 144967019
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydrochloride
CID 69173401
methane;(13S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158649246
4-[[(8S,9S,13S,14S,17R)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
CID 124868010
[(8R,9S,13S,14S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] cyclohexanecarboxylate
CID 71431740
(8R,9S,13S,14S)-17-(dimethylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 53318183
(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

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,13S,14S)-16,16,17-trideuterio-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] acetate?
The IUPAC name of [(8R,9S,13S,14S)-16,16,17-trideuterio-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 139026127) is [(8R,9S,13S,14S)-16,16,17-trideuterio-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] acetate.
What is the SMILES notation for [(8R,9S,13S,14S)-16,16,17-trideuterio-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] acetate?
The canonical SMILES for [(8R,9S,13S,14S)-16,16,17-trideuterio-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] acetate is [2H]C1([2H])C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(C)C1([2H])OC(C)=O.
What is the InChIKey of [(8R,9S,13S,14S)-16,16,17-trideuterio-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] acetate?
The InChIKey is QAHOQNJVHDHYRN-JBQLPPLPSA-N. The full InChI is InChI=1S/C20H26O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h4,6,11,16-19,22H,3,5,7-10H2,1-2H3/t16-,17-,18+,19?,20+/m1/s1/i8D2,19D.
What are the key properties of [(8R,9S,13S,14S)-16,16,17-trideuterio-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] acetate?
[(8R,9S,13S,14S)-16,16,17-trideuterio-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 317.44 g/mol, XLogP of 4.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,13S,14S)-16,16,17-trideuterio-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 139026127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).