[(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

C36H50O5 — CID 142653400

IUPAC[(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
SMILESCC(C)C(=O)CC(O)[C@@H](C)[C@H]1CC(=O)[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](OC(=O)c2ccccc2)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C36H50O5/c1-21(2)27(37)20-28(38)22(3)26-19-29(39)32-24-13-14-30-34(4,5)31(41-33(40)23-11-9-8-10-12-23)16-18-35(30,6)25(24)15-17-36(26,32)7/h8-12,21-22,26,28,30-32,38H,13-20H2,1-7H3/t22-,26+,28?,30-,31-,32-,35+,36+/m0/s1
InChIKeyMDLNTJZVPCQVGE-UFDLHBJESA-N
MW562.79 g/mol
LogP7.36
Rot. Bonds7

About [(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

[(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 (PubChem CID 142653400) has the molecular formula C36H50O5 and a molecular weight of 562.79 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID142653400
Molecular FormulaC36H50O5
Molecular Weight562.79 g/mol
Exact Mass562.37
IUPAC Name[(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
SMILESCC(C)C(=O)CC(O)[C@@H](C)[C@H]1CC(=O)[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](OC(=O)c2ccccc2)C(C)(C)[C@@H]1CC3
InChIInChI=1S/C36H50O5/c1-21(2)27(37)20-28(38)22(3)26-19-29(39)32-24-13-14-30-34(4,5)31(41-33(40)23-11-9-8-10-12-23)16-18-35(30,6)25(24)15-17-36(26,32)7/h8-12,21-22,26,28,30-32,38H,13-20H2,1-7H3/t22-,26+,28?,30-,31-,32-,35+,36+/m0/s1
InChIKeyMDLNTJZVPCQVGE-UFDLHBJESA-N
XLogP7.36
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.79
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 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
[(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
[(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,5R,10S,13R,17R)-17-[(2S)-1-acetyloxypropan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 70167702
[(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
[(3S,5R,10S,13R,17S)-17-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 70168363
[(3S,5R,10S,13R,14R,17R)-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] acetate
CID 165354405
[(2R,4aS,6aS,8aR,10R,12aS,14aS,14bR)-10-benzoyloxy-2,4a,6a,9,9,12a,14a-heptamethyl-7-oxo-3,4,5,6,8,8a,10,11,12,13,14,14b-dodecahydro-1H-picen-2-yl]methyl benzoate
CID 11700299
[4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 4-(trifluoromethyl)benzoate
CID 139470505
[4,4,10,13-tetramethyl-17-(5-methylhex-4-enyl)-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] 2-hydroxybenzoate
CID 139470547
[17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 163028703
[(3S,10S,13R,14R,17R)-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-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 155377117

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)C(=O)CC(O)[C@@H](C)[C@H]1CC(=O)[C@@H]2C3=C(CC[C@@]21C)[C@@]1(C)CC[C@H](OC(=O)c2ccccc2)C(C)(C)[C@@H]1CC3.
What is the InChIKey of [(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?
The InChIKey is MDLNTJZVPCQVGE-UFDLHBJESA-N. The full InChI is InChI=1S/C36H50O5/c1-21(2)27(37)20-28(38)22(3)26-19-29(39)32-24-13-14-30-34(4,5)31(41-33(40)23-11-9-8-10-12-23)16-18-35(30,6)25(24)15-17-36(26,32)7/h8-12,21-22,26,28,30-32,38H,13-20H2,1-7H3/t22-,26+,28?,30-,31-,32-,35+,36+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 562.79 g/mol, XLogP of 7.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 142653400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).