[(8R,9S,10R,13S,14S,17S)-16-methyl-3-oxo-10,13,17-tris(trideuteriomethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate

C27H42O3 — CID 165103950

IUPAC[(8R,9S,10R,13S,14S,17S)-16-methyl-3-oxo-10,13,17-tris(trideuteriomethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate
SMILES[2H]C([2H])([2H])[C@]1(OC(=O)CCCCC)C(C)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C([2H])([2H])[2H])[C@H]3CC[C@@]21C([2H])([2H])[2H]
InChIInChI=1S/C27H42O3/c1-6-7-8-9-24(29)30-27(5)18(2)16-23-21-11-10-19-17-20(28)12-14-25(19,3)22(21)13-15-26(23,27)4/h17-18,21-23H,6-16H2,1-5H3/t18?,21-,22+,23+,25+,26+,27+/m1/s1/i3D3,4D3,5D3
InChIKeyLYMZEDKJIFKXRZ-VDZNVONISA-N
MW423.68 g/mol
LogP6.65
Rot. Bonds8

About [(8R,9S,10R,13S,14S,17S)-16-methyl-3-oxo-10,13,17-tris(trideuteriomethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate

[(8R,9S,10R,13S,14S,17S)-16-methyl-3-oxo-10,13,17-tris(trideuteriomethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate (PubChem CID 165103950) has the molecular formula C27H42O3 and a molecular weight of 423.68 g/mol. Its IUPAC name is [(8R,9S,10R,13S,14S,17S)-16-methyl-3-oxo-10,13,17-tris(trideuteriomethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate.

Molecular Properties

Compound Name[(8R,9S,10R,13S,14S,17S)-16-methyl-3-oxo-10,13,17-tris(trideuteriomethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate
PubChem CID165103950
Molecular FormulaC27H42O3
Molecular Weight423.68 g/mol
Exact Mass423.37
IUPAC Name[(8R,9S,10R,13S,14S,17S)-16-methyl-3-oxo-10,13,17-tris(trideuteriomethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate
SMILES[2H]C([2H])([2H])[C@]1(OC(=O)CCCCC)C(C)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C([2H])([2H])[2H])[C@H]3CC[C@@]21C([2H])([2H])[2H]
InChIInChI=1S/C27H42O3/c1-6-7-8-9-24(29)30-27(5)18(2)16-23-21-11-10-19-17-20(28)12-14-25(19,3)22(21)13-15-26(23,27)4/h17-18,21-23H,6-16H2,1-5H3/t18?,21-,22+,23+,25+,26+,27+/m1/s1/i3D3,4D3,5D3
InChIKeyLYMZEDKJIFKXRZ-VDZNVONISA-N
XLogP6.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.68
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(8R,9S,10R,13S,14S,17S)-16-methyl-3-oxo-10,13,17-tris(trideuteriomethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(8R,9S,10R,13S,14S,17S)-16-methyl-3-oxo-10,13,17-tris(trideuteriomethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 4-propylcyclohexane-1-carboxylate
CID 165103952
[(8R,9S,10S,13R,14R,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate
CID 24867262
[(6S,8R,9S,10R,13S,14S,16R,17S)-17-acetyl-6,10,13,16-tetramethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate
CID 91742260
[(8R,9R,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] hexanoate
CID 7099830
[(8S,9R,10R,13R,14R,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] decanoate
CID 124920004
[(8R,9S,10R,13S,14S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] tridecanoate
CID 145026261
(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl) heptanoate
CID 5409
[(8R,10R,13S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] dodecanoate
CID 167130991
[(8S,9S,10R,13S,14S,17S)-17-acetyl-16-butanoyloxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,17-decahydro-1H-cyclopenta[a]phenanthren-16-yl] butanoate
CID 57240011
4-[2-[(8R,9S,10R,13S,14S,16S,17R)-17-hydroxy-10,13,16-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethoxy]-4-oxobutanoic acid
CID 15030684
[(8R,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] (Z)-octadec-9-enoate
CID 90233650
[(8R,9S,10R,13S,14S,16S,17R)-16-bromo-17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 99568880

Frequently Asked Questions

What is the IUPAC name of [(8R,9S,10R,13S,14S,17S)-16-methyl-3-oxo-10,13,17-tris(trideuteriomethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate?
The IUPAC name of [(8R,9S,10R,13S,14S,17S)-16-methyl-3-oxo-10,13,17-tris(trideuteriomethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate (CID 165103950) is [(8R,9S,10R,13S,14S,17S)-16-methyl-3-oxo-10,13,17-tris(trideuteriomethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate.
What is the SMILES notation for [(8R,9S,10R,13S,14S,17S)-16-methyl-3-oxo-10,13,17-tris(trideuteriomethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate?
The canonical SMILES for [(8R,9S,10R,13S,14S,17S)-16-methyl-3-oxo-10,13,17-tris(trideuteriomethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate is [2H]C([2H])([2H])[C@]1(OC(=O)CCCCC)C(C)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C([2H])([2H])[2H])[C@H]3CC[C@@]21C([2H])([2H])[2H].
What is the InChIKey of [(8R,9S,10R,13S,14S,17S)-16-methyl-3-oxo-10,13,17-tris(trideuteriomethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate?
The InChIKey is LYMZEDKJIFKXRZ-VDZNVONISA-N. The full InChI is InChI=1S/C27H42O3/c1-6-7-8-9-24(29)30-27(5)18(2)16-23-21-11-10-19-17-20(28)12-14-25(19,3)22(21)13-15-26(23,27)4/h17-18,21-23H,6-16H2,1-5H3/t18?,21-,22+,23+,25+,26+,27+/m1/s1/i3D3,4D3,5D3.
What are the key properties of [(8R,9S,10R,13S,14S,17S)-16-methyl-3-oxo-10,13,17-tris(trideuteriomethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate?
[(8R,9S,10R,13S,14S,17S)-16-methyl-3-oxo-10,13,17-tris(trideuteriomethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate has a molecular weight of 423.68 g/mol, XLogP of 6.65, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9S,10R,13S,14S,17S)-16-methyl-3-oxo-10,13,17-tris(trideuteriomethyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] hexanoate is sourced from PubChem (CID 165103950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).