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

C65H80O15 — CID 91379771

IUPAC2-[[(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
SMILESC=C(COC(=O)c1ccc2cc3ccccc3cc2c1)C[C@@H]1C[C@H](O)[C@@H]2O[C@@H]3C[C@]4(C)O[C@@H]5C[C@]6(C)O[C@]7(C)CC[C@@H]8OC9C[C@]%10(C)O[C@@H]%11C(C)=CC(=O)OC%11CC%10OC9C[C@@H](C)C8OC7CC6O[C@@]5(C)CC=CC4OC3CC2O1
InChIInChI=1S/C65H80O15/c1-34(33-69-60(68)40-16-15-39-23-37-12-9-10-13-38(37)24-41(39)25-40)20-42-26-43(66)59-47(70-42)27-46-50(75-59)31-63(6)51(72-46)14-11-18-61(4)55(78-63)32-65(8)54(77-61)29-53-62(5,80-65)19-17-44-57(76-53)35(2)21-45-49(71-44)30-64(7)52(73-45)28-48-58(79-64)36(3)22-56(67)74-48/h9-16,22-25,35,42-55,57-59,66H,1,17-21,26-33H2,2-8H3/t35-,42-,43+,44+,45?,46?,47?,48?,49?,50-,51?,52?,53?,54?,55-,57?,58-,59+,61+,62-,63+,64+,65+/m1/s1
InChIKeyIJQVVXCSMBALRZ-CQHMAZPASA-N
MW1101.34 g/mol
LogP9.44
Rot. Bonds5

About 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

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 (PubChem CID 91379771) has the molecular formula C65H80O15 and a molecular weight of 1101.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[(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
PubChem CID91379771
Molecular FormulaC65H80O15
Molecular Weight1101.34 g/mol
Exact Mass1100.55
IUPAC Name2-[[(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
SMILESC=C(COC(=O)c1ccc2cc3ccccc3cc2c1)C[C@@H]1C[C@H](O)[C@@H]2O[C@@H]3C[C@]4(C)O[C@@H]5C[C@]6(C)O[C@]7(C)CC[C@@H]8OC9C[C@]%10(C)O[C@@H]%11C(C)=CC(=O)OC%11CC%10OC9C[C@@H](C)C8OC7CC6O[C@@]5(C)CC=CC4OC3CC2O1
InChIInChI=1S/C65H80O15/c1-34(33-69-60(68)40-16-15-39-23-37-12-9-10-13-38(37)24-41(39)25-40)20-42-26-43(66)59-47(70-42)27-46-50(75-59)31-63(6)51(72-46)14-11-18-61(4)55(78-63)32-65(8)54(77-61)29-53-62(5,80-65)19-17-44-57(76-53)35(2)21-45-49(71-44)30-64(7)52(73-45)28-48-58(79-64)36(3)22-56(67)74-48/h9-16,22-25,35,42-55,57-59,66H,1,17-21,26-33H2,2-8H3/t35-,42-,43+,44+,45?,46?,47?,48?,49?,50-,51?,52?,53?,54?,55-,57?,58-,59+,61+,62-,63+,64+,65+/m1/s1
InChIKeyIJQVVXCSMBALRZ-CQHMAZPASA-N
XLogP9.44
TPSA165.13 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001101.34
LogP ≤ 59.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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-[[(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
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
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-[(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-[[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-[[(1S,3R,6S,7R,9S,12R,14S,15S,17R,19R)-7-[(3Z)-hexa-3,5-dienyl]-6,15-dihydroxy-6,12-dimethyl-2,8,13,18-tetraoxatetracyclo[10.8.0.03,9.014,19]icosan-17-yl]methyl]prop-2-enyl acetate
CID 10984320
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
[(1R,2R)-2,3-dihydroxy-1-[(1S,3R,5S,7R,9S,11R,13S,16S,18R,19R,20S,22R,23S,26S,28R,31S,33R,35S,37R,39R,40S,42S,43S,45R,47S,49R,51S,53R)-19,39,43-trihydroxy-18,23,26,28,45-pentamethyl-14-methylidene-13-[(2R,3R)-2-methyl-3-(2-methylidenepent-4-enyl)oxiran-2-yl]-4,8,12,17,21,27,32,36,41,46,50,54-dodecaoxadodecacyclo[26.26.0.03,26.05,22.07,20.09,18.011,16.031,53.033,51.035,49.037,47.040,45]tetrapentacontan-42-yl]propyl] hydrogen sulfate
CID 162949173
[(1R,3S,5R,7S,9R,11S,13R,14S,16R,18S,20R,22S,25R,27S,29S,30R,32S,33R,34R,36S,39R,41R,43S,45R,47S)-39-acetyl-33-hydroxy-13,25,27,29,34-pentamethyl-38-methylidene-13-(2-sulfooxyethyl)-4,8,12,17,21,26,31,35,40,44,48-undecaoxaundecacyclo[25.21.0.03,25.05,22.07,20.09,18.011,16.030,47.032,45.034,43.036,41]octatetracontan-14-yl] hydrogen sulfate
CID 71577610

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(COC(=O)c1ccc2cc3ccccc3cc2c1)C[C@@H]1C[C@H](O)[C@@H]2O[C@@H]3C[C@]4(C)O[C@@H]5C[C@]6(C)O[C@]7(C)CC[C@@H]8OC9C[C@]%10(C)O[C@@H]%11C(C)=CC(=O)OC%11CC%10OC9C[C@@H](C)C8OC7CC6O[C@@]5(C)CC=CC4OC3CC2O1.
What is the InChIKey of 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?
The InChIKey is IJQVVXCSMBALRZ-CQHMAZPASA-N. The full InChI is InChI=1S/C65H80O15/c1-34(33-69-60(68)40-16-15-39-23-37-12-9-10-13-38(37)24-41(39)25-40)20-42-26-43(66)59-47(70-42)27-46-50(75-59)31-63(6)51(72-46)14-11-18-61(4)55(78-63)32-65(8)54(77-61)29-53-62(5,80-65)19-17-44-57(76-53)35(2)21-45-49(71-44)30-64(7)52(73-45)28-48-58(79-64)36(3)22-56(67)74-48/h9-16,22-25,35,42-55,57-59,66H,1,17-21,26-33H2,2-8H3/t35-,42-,43+,44+,45?,46?,47?,48?,49?,50-,51?,52?,53?,54?,55-,57?,58-,59+,61+,62-,63+,64+,65+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1101.34 g/mol, XLogP of 9.44, 5 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91379771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).