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

C65H80O15 — CID 59751058

IUPAC2-[[(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
SMILESC=C(COC(=O)c1ccc2cc3ccccc3cc2c1)C[C@@H]1C[C@H](O)[C@]2(C)O[C@@H]3C[C@@H]4O[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)C/C=C\C4OC3CC2O1
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)20-42-26-51(66)65(8)55(70-42)28-47-48(77-65)27-46-43(71-47)14-11-18-61(4)56(74-46)32-64(7)54(78-61)30-53-62(5,80-64)19-17-44-58(76-53)35(2)21-45-50(72-44)31-63(6)52(73-45)29-49-59(79-63)36(3)22-57(67)75-49/h9-16,22-25,35,42-56,58-59,66H,1,17-21,26-33H2,2-8H3/b14-11-/t35-,42-,43?,44+,45?,46+,47?,48-,49?,50?,51+,52?,53?,54?,55?,56-,58?,59-,61+,62-,63+,64+,65+/m1/s1
InChIKeyMDCCLDMRUZSGHN-FTDAOZKNSA-N
MW1101.34 g/mol
LogP9.44
Rot. Bonds5

About 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

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 (PubChem CID 59751058) 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,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.

Molecular Properties

Compound Name2-[[(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
PubChem CID59751058
Molecular FormulaC65H80O15
Molecular Weight1101.34 g/mol
Exact Mass1100.55
IUPAC Name2-[[(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
SMILESC=C(COC(=O)c1ccc2cc3ccccc3cc2c1)C[C@@H]1C[C@H](O)[C@]2(C)O[C@@H]3C[C@@H]4O[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)C/C=C\C4OC3CC2O1
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)20-42-26-51(66)65(8)55(70-42)28-47-48(77-65)27-46-43(71-47)14-11-18-61(4)56(74-46)32-64(7)54(78-61)30-53-62(5,80-64)19-17-44-58(76-53)35(2)21-45-50(72-44)31-63(6)52(73-45)29-49-59(79-63)36(3)22-57(67)75-49/h9-16,22-25,35,42-56,58-59,66H,1,17-21,26-33H2,2-8H3/b14-11-/t35-,42-,43?,44+,45?,46+,47?,48-,49?,50?,51+,52?,53?,54?,55?,56-,58?,59-,61+,62-,63+,64+,65+/m1/s1
InChIKeyMDCCLDMRUZSGHN-FTDAOZKNSA-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,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(COC(=O)c1ccc2cc3ccccc3cc2c1)C[C@@H]1C[C@H](O)[C@]2(C)O[C@@H]3C[C@@H]4O[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)C/C=C\C4OC3CC2O1.
What is the InChIKey of 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?
The InChIKey is MDCCLDMRUZSGHN-FTDAOZKNSA-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)20-42-26-51(66)65(8)55(70-42)28-47-48(77-65)27-46-43(71-47)14-11-18-61(4)56(74-46)32-64(7)54(78-61)30-53-62(5,80-64)19-17-44-58(76-53)35(2)21-45-50(72-44)31-63(6)52(73-45)29-49-59(79-63)36(3)22-57(67)75-49/h9-16,22-25,35,42-56,58-59,66H,1,17-21,26-33H2,2-8H3/b14-11-/t35-,42-,43?,44+,45?,46+,47?,48-,49?,50?,51+,52?,53?,54?,55?,56-,58?,59-,61+,62-,63+,64+,65+/m1/s1.
What are the key properties of 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?
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 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,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 is sourced from PubChem (CID 59751058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).