[(3S,5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-14-(tritritiomethyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

C37H54O3 — CID 10007808

IUPAC[(3S,5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-14-(tritritiomethyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
SMILES[3H]C([3H])([3H])[C@@]12C(=O)C[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CCC1=C2CC[C@H]2C(C)(C)[C@@H](OC(=O)c3ccccc3)CC[C@]12C
InChIInChI=1S/C37H54O3/c1-24(2)13-12-14-25(3)29-23-31(38)37(8)28-17-18-30-34(4,5)32(40-33(39)26-15-10-9-11-16-26)20-21-35(30,6)27(28)19-22-36(29,37)7/h9-11,15-16,24-25,29-30,32H,12-14,17-23H2,1-8H3/t25-,29-,30+,32+,35-,36-,37-/m1/s1/i8T3
InChIKeyZIQDGCMFQGYYOE-HLIYNNDRSA-N
MW552.86 g/mol
LogP9.60
Rot. Bonds8

About [(3S,5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-14-(tritritiomethyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate

[(3S,5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-14-(tritritiomethyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate (PubChem CID 10007808) has the molecular formula C37H54O3 and a molecular weight of 552.86 g/mol. Its IUPAC name is [(3S,5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-14-(tritritiomethyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-14-(tritritiomethyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
PubChem CID10007808
Molecular FormulaC37H54O3
Molecular Weight552.86 g/mol
Exact Mass552.43
IUPAC Name[(3S,5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-14-(tritritiomethyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
SMILES[3H]C([3H])([3H])[C@@]12C(=O)C[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CCC1=C2CC[C@H]2C(C)(C)[C@@H](OC(=O)c3ccccc3)CC[C@]12C
InChIInChI=1S/C37H54O3/c1-24(2)13-12-14-25(3)29-23-31(38)37(8)28-17-18-30-34(4,5)32(40-33(39)26-15-10-9-11-16-26)20-21-35(30,6)27(28)19-22-36(29,37)7/h9-11,15-16,24-25,29-30,32H,12-14,17-23H2,1-8H3/t25-,29-,30+,32+,35-,36-,37-/m1/s1/i8T3
InChIKeyZIQDGCMFQGYYOE-HLIYNNDRSA-N
XLogP9.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.86
LogP ≤ 59.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3S,5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-14-(tritritiomethyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate with MolForge

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Related Compounds

[(3S,5R,10S,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-2,3,5,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 10626108
methyl 3-[3-[[(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyl]naphthalen-2-yl]naphthalene-2-carboxylate
CID 102342477
[(3S,10S,13R,14R,17S)-14-(2-ethoxy-2-oxoethyl)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-(trifluoromethylsulfonyloxy)-2,3,5,6,7,11,12,17-octahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 88512451
[(3S,5S,10S,13R,14R,17R)-14-(2-ethoxy-2-oxoethyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-2,3,4,5,6,7,11,12,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 67924050
(Z)-but-2-ene;[4,4,10,13,14-pentamethyl-17-(6-methylheptan-2-yl)-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 142587442
[(3S,5R,10S,13R,14S,15R,17R)-15-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 139936814
4-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-14-yl]butanoic acid
CID 67924101
[(3S,9R,10R,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 67924621
[(3S,5R,10S,13R,14R,17R)-17-[(2R)-6-hydroxyheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 169088728
[(10S,13R,17S)-17-(1-hydroxyethyl)-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 54142697
[(3S,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate
CID 139425432
[(3S,5R,10S,13R,14S,17R)-17-[(2S)-3-hydroxy-6-methyl-5-oxoheptan-2-yl]-4,4,10,13-tetramethyl-15-oxo-2,3,5,6,7,11,12,14,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 142653400

Frequently Asked Questions

What is the IUPAC name of [(3S,5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-14-(tritritiomethyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The IUPAC name of [(3S,5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-14-(tritritiomethyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate (CID 10007808) is [(3S,5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-14-(tritritiomethyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate.
What is the SMILES notation for [(3S,5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-14-(tritritiomethyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The canonical SMILES for [(3S,5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-14-(tritritiomethyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate is [3H]C([3H])([3H])[C@@]12C(=O)C[C@H]([C@H](C)CCCC(C)C)[C@@]1(C)CCC1=C2CC[C@H]2C(C)(C)[C@@H](OC(=O)c3ccccc3)CC[C@]12C.
What is the InChIKey of [(3S,5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-14-(tritritiomethyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?
The InChIKey is ZIQDGCMFQGYYOE-HLIYNNDRSA-N. The full InChI is InChI=1S/C37H54O3/c1-24(2)13-12-14-25(3)29-23-31(38)37(8)28-17-18-30-34(4,5)32(40-33(39)26-15-10-9-11-16-26)20-21-35(30,6)27(28)19-22-36(29,37)7/h9-11,15-16,24-25,29-30,32H,12-14,17-23H2,1-8H3/t25-,29-,30+,32+,35-,36-,37-/m1/s1/i8T3.
What are the key properties of [(3S,5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-14-(tritritiomethyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate?
[(3S,5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-14-(tritritiomethyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate has a molecular weight of 552.86 g/mol, XLogP of 9.60, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R,10S,13R,14R,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-15-oxo-14-(tritritiomethyl)-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate is sourced from PubChem (CID 10007808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).