[(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

C31H48O3 — CID 165103952

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] 4-propylcyclohexane-1-carboxylate
SMILES[2H]C([2H])([2H])[C@]1(OC(=O)C2CCC(CCC)CC2)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/C31H48O3/c1-6-7-21-8-10-22(11-9-21)28(33)34-31(5)20(2)18-27-25-13-12-23-19-24(32)14-16-29(23,3)26(25)15-17-30(27,31)4/h19-22,25-27H,6-18H2,1-5H3/t20?,21?,22?,25-,26+,27+,29+,30+,31+/m1/s1/i3D3,4D3,5D3
InChIKeyVKHJLKOVUYOBIQ-WYMZRUEESA-N
MW477.78 g/mol
LogP7.67
Rot. Bonds7

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] 4-propylcyclohexane-1-carboxylate

[(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 (PubChem CID 165103952) has the molecular formula C31H48O3 and a molecular weight of 477.78 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] 4-propylcyclohexane-1-carboxylate.

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] 4-propylcyclohexane-1-carboxylate
PubChem CID165103952
Molecular FormulaC31H48O3
Molecular Weight477.78 g/mol
Exact Mass477.42
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] 4-propylcyclohexane-1-carboxylate
SMILES[2H]C([2H])([2H])[C@]1(OC(=O)C2CCC(CCC)CC2)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/C31H48O3/c1-6-7-21-8-10-22(11-9-21)28(33)34-31(5)20(2)18-27-25-13-12-23-19-24(32)14-16-29(23,3)26(25)15-17-30(27,31)4/h19-22,25-27H,6-18H2,1-5H3/t20?,21?,22?,25-,26+,27+,29+,30+,31+/m1/s1/i3D3,4D3,5D3
InChIKeyVKHJLKOVUYOBIQ-WYMZRUEESA-N
XLogP7.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.78
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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] 4-propylcyclohexane-1-carboxylate with MolForge

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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] hexanoate
CID 165103950
[(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] cyclopropanecarboxylate
CID 174470610
[(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3-oxo-17-propanoyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate
CID 70494403
4a,7-dimethyl-7-propanoyl-8-propyl-4,4b,5,6,8,8a,9,10-octahydro-3H-phenanthren-2-one
CID 143128947
[(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
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,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-17-propyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 172874037
[(8R,9S,10R,13S,14S,17S)-10,13,17-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
CID 7784340
(2'R,8R,9S,10R,13S,14S,17R)-2'-hydroxy-10,13-dimethylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,1'-cyclopropane]-3-one
CID 10448380
(17-ethynyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl) 2-methylbutanoate
CID 22976390
(8R,9S,10R,13S,14S)-10,13-dimethyl-17-propanoyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one
CID 11809569
(8R,9S,10R,13S,14S,17S)-17-(2-bromoacetyl)-10,13-dimethyl-17-(2,2,2-trifluoroacetyl)-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
CID 88631572

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] 4-propylcyclohexane-1-carboxylate?
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] 4-propylcyclohexane-1-carboxylate (CID 165103952) 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] 4-propylcyclohexane-1-carboxylate.
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] 4-propylcyclohexane-1-carboxylate?
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] 4-propylcyclohexane-1-carboxylate is [2H]C([2H])([2H])[C@]1(OC(=O)C2CCC(CCC)CC2)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] 4-propylcyclohexane-1-carboxylate?
The InChIKey is VKHJLKOVUYOBIQ-WYMZRUEESA-N. The full InChI is InChI=1S/C31H48O3/c1-6-7-21-8-10-22(11-9-21)28(33)34-31(5)20(2)18-27-25-13-12-23-19-24(32)14-16-29(23,3)26(25)15-17-30(27,31)4/h19-22,25-27H,6-18H2,1-5H3/t20?,21?,22?,25-,26+,27+,29+,30+,31+/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] 4-propylcyclohexane-1-carboxylate?
[(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 has a molecular weight of 477.78 g/mol, XLogP of 7.67, 7 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] 4-propylcyclohexane-1-carboxylate is sourced from PubChem (CID 165103952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).