2-[[(1S,3R,4S,6S,8R,10R,12S,39R,41S,42S,44R,46S,48R)-41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,31,49-trien-39-yl]methyl]prop-2-enyl benzoate

C56H74O14 — CID 91409595

IUPAC2-[[(1S,3R,4S,6S,8R,10R,12S,39R,41S,42S,44R,46S,48R)-41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,31,49-trien-39-yl]methyl]prop-2-enyl benzoate
SMILESC=C(COC(=O)c1ccccc1)C[C@@H]1C[C@H](O)[C@@H]2O[C@@H]3C[C@]4(C)O[C@@H]5C=CC[C@@H]6O[C@H]7C(CC=CCC6OC5CC=CC4OC3CC2O1)OC1CC2OC3CC(=O)O[C@H]3C[C@@H](C)C[C@@]2(C)O[C@H]1C[C@@H]7C
InChIInChI=1S/C56H74O14/c1-31-22-42-45(27-51(58)66-42)65-50-26-44-46(70-55(50,4)28-31)23-33(3)52-41(63-44)16-10-9-15-37-38(67-52)17-11-19-40-39(62-37)18-12-20-49-56(5,69-40)29-48-43(64-49)25-47-53(68-48)36(57)24-35(61-47)21-32(2)30-60-54(59)34-13-7-6-8-14-34/h6-14,19-20,31,33,35-50,52-53,57H,2,15-18,21-30H2,1,3-5H3/t31-,33+,35-,36+,37?,38+,39?,40-,41?,42+,43?,44?,45?,46+,47?,48-,49?,50?,52-,53+,55-,56+/m1/s1
InChIKeyZWRBKFUJJBRUCQ-YOSQEYBOSA-N
MW971.19 g/mol
LogP7.38
Rot. Bonds5

About 2-[[(1S,3R,4S,6S,8R,10R,12S,39R,41S,42S,44R,46S,48R)-41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,31,49-trien-39-yl]methyl]prop-2-enyl benzoate

2-[[(1S,3R,4S,6S,8R,10R,12S,39R,41S,42S,44R,46S,48R)-41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,31,49-trien-39-yl]methyl]prop-2-enyl benzoate (PubChem CID 91409595) has the molecular formula C56H74O14 and a molecular weight of 971.19 g/mol. Its IUPAC name is 2-[[(1S,3R,4S,6S,8R,10R,12S,39R,41S,42S,44R,46S,48R)-41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,31,49-trien-39-yl]methyl]prop-2-enyl benzoate.

Molecular Properties

Compound Name2-[[(1S,3R,4S,6S,8R,10R,12S,39R,41S,42S,44R,46S,48R)-41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,31,49-trien-39-yl]methyl]prop-2-enyl benzoate
PubChem CID91409595
Molecular FormulaC56H74O14
Molecular Weight971.19 g/mol
Exact Mass970.51
IUPAC Name2-[[(1S,3R,4S,6S,8R,10R,12S,39R,41S,42S,44R,46S,48R)-41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,31,49-trien-39-yl]methyl]prop-2-enyl benzoate
SMILESC=C(COC(=O)c1ccccc1)C[C@@H]1C[C@H](O)[C@@H]2O[C@@H]3C[C@]4(C)O[C@@H]5C=CC[C@@H]6O[C@H]7C(CC=CCC6OC5CC=CC4OC3CC2O1)OC1CC2OC3CC(=O)O[C@H]3C[C@@H](C)C[C@@]2(C)O[C@H]1C[C@@H]7C
InChIInChI=1S/C56H74O14/c1-31-22-42-45(27-51(58)66-42)65-50-26-44-46(70-55(50,4)28-31)23-33(3)52-41(63-44)16-10-9-15-37-38(67-52)17-11-19-40-39(62-37)18-12-20-49-56(5,69-40)29-48-43(64-49)25-47-53(68-48)36(57)24-35(61-47)21-32(2)30-60-54(59)34-13-7-6-8-14-34/h6-14,19-20,31,33,35-50,52-53,57H,2,15-18,21-30H2,1,3-5H3/t31-,33+,35-,36+,37?,38+,39?,40-,41?,42+,43?,44?,45?,46+,47?,48-,49?,50?,52-,53+,55-,56+/m1/s1
InChIKeyZWRBKFUJJBRUCQ-YOSQEYBOSA-N
XLogP7.38
TPSA155.90 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.19
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[[(1S,3R,4S,6S,8R,10R,12S,39R,41S,42S,44R,46S,48R)-41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,31,49-trien-39-yl]methyl]prop-2-enyl benzoate with MolForge

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Related Compounds

2-[(41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,49-dien-39-yl)methyl]prop-2-enyl benzoate
CID 72784484
2-[[(1S,3R,4S,6S,8R,10R,12S,24Z,39R,41S,42S,44R,46S,48R,49Z)-41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,49-dien-39-yl]methyl]prop-2-enyl naphthalene-2-carboxylate
CID 59751062
2-[(41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,49-dien-39-yl)methyl]prop-2-enyl anthracene-1-carboxylate
CID 72960555
2-[[(1S,3R,4S,6S,8R,10S,12S,16R,18S,20R,22S,24Z,27R,29S,33R,35S,37R,39R,41S,42S,44R,46S,48R,49Z)-41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,49-dien-39-yl]methyl]prop-2-enal
CID 162889172
2-[[(1R,3S,5R,7S,9R,11S,12S,14R,24S,31R,42R,44S,48S)-12-hydroxy-1,3,7,24,31,41,44-heptamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-14-yl]methyl]prop-2-enyl anthracene-2-carboxylate
CID 91379771
2-[[(1R,3S,5R,7S,9R,11S,12S,14R,21Z,24S,31R,42R,44S,48S)-12-hydroxy-1,3,11,24,31,41,44-heptamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-14-yl]methyl]prop-2-enyl anthracene-2-carboxylate
CID 59751058
2-[(12-hydroxy-1,3,11,24,31,41,44-heptamethyl-39-oxo-2,6,10,15,19,25,29,34,38,43,47-undecaoxaundecacyclo[26.22.0.03,26.05,24.07,20.09,18.011,16.030,48.033,46.035,44.037,42]pentaconta-21,40-dien-14-yl)methyl]prop-2-enyl anthracene-9-carboxylate
CID 72819260
37-hydroxy-6,16,19,26,28,36,50-heptamethyl-39-(2-methylprop-2-enyl)-4,9,13,18,22,27,31,35,40,44,47,51-dodecaoxadodecacyclo[26.23.0.03,26.05,23.08,21.010,19.012,17.030,50.032,45.034,43.036,41.046,48]henpentacont-15-en-14-one
CID 2434
2-[[13-[(Z)-hex-3-en-2-yl]oxy-4-hydroxy-13-methyl-2,7,11-trioxatricyclo[8.4.0.03,8]tetradecan-6-yl]methyl]prop-2-enyl naphthalene-2-carboxylate
CID 143020984
2-[[(1R,3S,5R,6R,8S,10R,12S,17R,19S,21R,23S,26R,28S,30R,32S,34R,36S,37S,39R,41R,43S,45S,46S,48S,50S)-37-hydroxy-6,16,19,26,28,36,50-heptamethyl-14-oxo-4,9,13,18,22,27,31,35,40,44,47,51-dodecaoxadodecacyclo[26.23.0.03,26.05,23.08,21.010,19.012,17.030,50.032,45.034,43.036,41.046,48]henpentacont-15-en-39-yl]methyl]prop-2-enal
CID 162860016
(1S,3R,5S,7R,12S,14R,16S,18R,19R,21S,23R,25S,26R,28S,30R)-5,8,18,25,28,30-hexamethyl-26-phenylmethoxy-25-(2-phenylmethoxyethyl)-2,6,11,15,20,24,29-heptaoxaheptacyclo[17.13.0.03,16.05,14.07,12.021,30.023,28]dotriacont-8-en-10-one
CID 11051025
2-[[(2R,4S,5S)-5-[(2R)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-4-methyloxolan-2-yl]methyl]prop-2-enyl [(1R,3S,9R,11S,13R,18S)-16,16-ditert-butyl-1-methyl-2,8,12,15,17-pentaoxa-16-silatetracyclo[9.8.0.03,9.013,18]nonadeca-4,6-dien-6-yl] carbonate
CID 122217550

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,3R,4S,6S,8R,10R,12S,39R,41S,42S,44R,46S,48R)-41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,31,49-trien-39-yl]methyl]prop-2-enyl benzoate?
The IUPAC name of 2-[[(1S,3R,4S,6S,8R,10R,12S,39R,41S,42S,44R,46S,48R)-41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,31,49-trien-39-yl]methyl]prop-2-enyl benzoate (CID 91409595) is 2-[[(1S,3R,4S,6S,8R,10R,12S,39R,41S,42S,44R,46S,48R)-41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,31,49-trien-39-yl]methyl]prop-2-enyl benzoate.
What is the SMILES notation for 2-[[(1S,3R,4S,6S,8R,10R,12S,39R,41S,42S,44R,46S,48R)-41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,31,49-trien-39-yl]methyl]prop-2-enyl benzoate?
The canonical SMILES for 2-[[(1S,3R,4S,6S,8R,10R,12S,39R,41S,42S,44R,46S,48R)-41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,31,49-trien-39-yl]methyl]prop-2-enyl benzoate is C=C(COC(=O)c1ccccc1)C[C@@H]1C[C@H](O)[C@@H]2O[C@@H]3C[C@]4(C)O[C@@H]5C=CC[C@@H]6O[C@H]7C(CC=CCC6OC5CC=CC4OC3CC2O1)OC1CC2OC3CC(=O)O[C@H]3C[C@@H](C)C[C@@]2(C)O[C@H]1C[C@@H]7C.
What is the InChIKey of 2-[[(1S,3R,4S,6S,8R,10R,12S,39R,41S,42S,44R,46S,48R)-41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,31,49-trien-39-yl]methyl]prop-2-enyl benzoate?
The InChIKey is ZWRBKFUJJBRUCQ-YOSQEYBOSA-N. The full InChI is InChI=1S/C56H74O14/c1-31-22-42-45(27-51(58)66-42)65-50-26-44-46(70-55(50,4)28-31)23-33(3)52-41(63-44)16-10-9-15-37-38(67-52)17-11-19-40-39(62-37)18-12-20-49-56(5,69-40)29-48-43(64-49)25-47-53(68-48)36(57)24-35(61-47)21-32(2)30-60-54(59)34-13-7-6-8-14-34/h6-14,19-20,31,33,35-50,52-53,57H,2,15-18,21-30H2,1,3-5H3/t31-,33+,35-,36+,37?,38+,39?,40-,41?,42+,43?,44?,45?,46+,47?,48-,49?,50?,52-,53+,55-,56+/m1/s1.
What are the key properties of 2-[[(1S,3R,4S,6S,8R,10R,12S,39R,41S,42S,44R,46S,48R)-41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,31,49-trien-39-yl]methyl]prop-2-enyl benzoate?
2-[[(1S,3R,4S,6S,8R,10R,12S,39R,41S,42S,44R,46S,48R)-41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,31,49-trien-39-yl]methyl]prop-2-enyl benzoate has a molecular weight of 971.19 g/mol, XLogP of 7.38, 5 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,3R,4S,6S,8R,10R,12S,39R,41S,42S,44R,46S,48R)-41-hydroxy-4,8,10,46-tetramethyl-14-oxo-2,7,13,17,21,28,34,38,43,47-decaoxadecacyclo[25.24.0.03,22.06,20.08,18.012,16.029,48.033,46.035,44.037,42]henpentaconta-24,31,49-trien-39-yl]methyl]prop-2-enyl benzoate is sourced from PubChem (CID 91409595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).