(1R,3R,5R,7R,9R,11S,15R,17R,21R,22E,24S,25S,28E,30E,32E,34E,36E,38E,41S,45S)-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methoxy]-13,13,19,19,24,43,43,45-octamethyl-25-propan-2-yl-4,6,12,14,18,20,26,42,44-nonaoxapentacyclo[39.3.1.13,7.111,15.117,21]octatetraconta-22,28,30,32,34,36,38-heptaen-27-one

C65H90O13 — CID 54752804

IUPAC(1R,3R,5R,7R,9R,11S,15R,17R,21R,22E,24S,25S,28E,30E,32E,34E,36E,38E,41S,45S)-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methoxy]-13,13,19,19,24,43,43,45-octamethyl-25-propan-2-yl-4,6,12,14,18,20,26,42,44-nonaoxapentacyclo[39.3.1.13,7.111,15.117,21]octatetraconta-22,28,30,32,34,36,38-heptaen-27-one
SMILESCOc1ccc(CO[C@@H]2C[C@@H]3C[C@H](C[C@H]4OC(C)(C)O[C@@H](C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)O[C@@H](C(C)C)[C@@H](C)/C=C/[C@H]5C[C@@H](C[C@H]6C[C@H](C2)OC(C)(C)O6)OC(C)(C)O5)[C@@H]4C)O[C@H](c2ccc(OC)cc2)O3)cc1
InChIInChI=1S/C65H90O13/c1-44(2)61-45(3)26-31-51-36-55(74-63(5,6)73-51)40-57-41-56(75-64(7,8)76-57)38-52(69-43-47-27-32-49(67-11)33-28-47)37-53-39-54(71-62(70-53)48-29-34-50(68-12)35-30-48)42-59-46(4)58(77-65(9,10)78-59)24-22-20-18-16-14-13-15-17-19-21-23-25-60(66)72-61/h13-23,25-35,44-46,51-59,61-62H,24,36-43H2,1-12H3/b14-13+,17-15+,18-16+,21-19+,22-20+,25-23+,31-26+/t45-,46-,51-,52+,53+,54+,55-,56-,57-,58-,59+,61-,62+/m0/s1
InChIKeyHDZMSODFXYYLJW-QPCBMXPSSA-N
MW1079.42 g/mol
LogP13.50
Rot. Bonds7

About (1R,3R,5R,7R,9R,11S,15R,17R,21R,22E,24S,25S,28E,30E,32E,34E,36E,38E,41S,45S)-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methoxy]-13,13,19,19,24,43,43,45-octamethyl-25-propan-2-yl-4,6,12,14,18,20,26,42,44-nonaoxapentacyclo[39.3.1.13,7.111,15.117,21]octatetraconta-22,28,30,32,34,36,38-heptaen-27-one

(1R,3R,5R,7R,9R,11S,15R,17R,21R,22E,24S,25S,28E,30E,32E,34E,36E,38E,41S,45S)-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methoxy]-13,13,19,19,24,43,43,45-octamethyl-25-propan-2-yl-4,6,12,14,18,20,26,42,44-nonaoxapentacyclo[39.3.1.13,7.111,15.117,21]octatetraconta-22,28,30,32,34,36,38-heptaen-27-one (PubChem CID 54752804) has the molecular formula C65H90O13 and a molecular weight of 1079.42 g/mol. Its IUPAC name is (1R,3R,5R,7R,9R,11S,15R,17R,21R,22E,24S,25S,28E,30E,32E,34E,36E,38E,41S,45S)-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methoxy]-13,13,19,19,24,43,43,45-octamethyl-25-propan-2-yl-4,6,12,14,18,20,26,42,44-nonaoxapentacyclo[39.3.1.13,7.111,15.117,21]octatetraconta-22,28,30,32,34,36,38-heptaen-27-one.

Molecular Properties

Compound Name(1R,3R,5R,7R,9R,11S,15R,17R,21R,22E,24S,25S,28E,30E,32E,34E,36E,38E,41S,45S)-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methoxy]-13,13,19,19,24,43,43,45-octamethyl-25-propan-2-yl-4,6,12,14,18,20,26,42,44-nonaoxapentacyclo[39.3.1.13,7.111,15.117,21]octatetraconta-22,28,30,32,34,36,38-heptaen-27-one
PubChem CID54752804
Molecular FormulaC65H90O13
Molecular Weight1079.42 g/mol
Exact Mass1078.64
IUPAC Name(1R,3R,5R,7R,9R,11S,15R,17R,21R,22E,24S,25S,28E,30E,32E,34E,36E,38E,41S,45S)-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methoxy]-13,13,19,19,24,43,43,45-octamethyl-25-propan-2-yl-4,6,12,14,18,20,26,42,44-nonaoxapentacyclo[39.3.1.13,7.111,15.117,21]octatetraconta-22,28,30,32,34,36,38-heptaen-27-one
SMILESCOc1ccc(CO[C@@H]2C[C@@H]3C[C@H](C[C@H]4OC(C)(C)O[C@@H](C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)O[C@@H](C(C)C)[C@@H](C)/C=C/[C@H]5C[C@@H](C[C@H]6C[C@H](C2)OC(C)(C)O6)OC(C)(C)O5)[C@@H]4C)O[C@H](c2ccc(OC)cc2)O3)cc1
InChIInChI=1S/C65H90O13/c1-44(2)61-45(3)26-31-51-36-55(74-63(5,6)73-51)40-57-41-56(75-64(7,8)76-57)38-52(69-43-47-27-32-49(67-11)33-28-47)37-53-39-54(71-62(70-53)48-29-34-50(68-12)35-30-48)42-59-46(4)58(77-65(9,10)78-59)24-22-20-18-16-14-13-15-17-19-21-23-25-60(66)72-61/h13-23,25-35,44-46,51-59,61-62H,24,36-43H2,1-12H3/b14-13+,17-15+,18-16+,21-19+,22-20+,25-23+,31-26+/t45-,46-,51-,52+,53+,54+,55-,56-,57-,58-,59+,61-,62+/m0/s1
InChIKeyHDZMSODFXYYLJW-QPCBMXPSSA-N
XLogP13.50
TPSA127.83 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001079.42
LogP ≤ 513.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (1R,3R,5R,7R,9R,11S,15R,17R,21R,22E,24S,25S,28E,30E,32E,34E,36E,38E,41S,45S)-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methoxy]-13,13,19,19,24,43,43,45-octamethyl-25-propan-2-yl-4,6,12,14,18,20,26,42,44-nonaoxapentacyclo[39.3.1.13,7.111,15.117,21]octatetraconta-22,28,30,32,34,36,38-heptaen-27-one with MolForge

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Related Compounds

[(1R,3R,7R,9S,13S,15R,19R,21R,24S,25S,41S,45S)-5,5,11,11,17,17,24,43,43,45-decamethyl-27-oxo-25-propan-2-yl-4,6,10,12,16,18,26,42,44-nonaoxapentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-22,28,30,32,34,36,38-heptaen-21-yl] acetate
CID 22869783
(1S,3R,7R,9R,13R,15S,19S,22S,23S,26Z,28Z,30Z,32Z,34Z,36Z,39R,41S)-39-hydroxy-5,5,11,11,17,17,22,43,43-nonamethyl-23-propan-2-yl-4,6,10,12,16,18,24,42,44-nonaoxapentacyclo[39.3.1.13,7.19,13.115,19]octatetraconta-26,28,30,32,34,36-hexaen-25-one
CID 163178861
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CID 162865717
(3E,5E,7E,9E,11E,13E,16R,18S,20S,22S,24S,26R,28S,30S,32S,35S,36S)-16,18,20,22,24,26,28,30,32-nonahydroxy-35-methyl-36-propan-2-yl-1-oxacyclohexatriaconta-3,5,7,9,11,13-hexaen-2-one
CID 59052874
(2R)-2-[(Z,3R)-3-[(4-methoxyphenyl)methoxy]-3-[(4R,5S)-5-[(1S)-1-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-1-enyl]-2,3-dihydropyran-6-one
CID 102278627
CID 59466978
CID 59466978
(5S,9R,11Z,13R,14S)-18-(methoxymethoxy)-20-[(4-methoxyphenyl)methoxy]-7,7,10,13,14-pentamethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one
CID 173470810
(2E,5S,9S,14S)-20-methoxy-10-[(4-methoxyphenyl)methoxy]-7,7,14,18-tetramethyl-6,8,15-trioxatricyclo[15.4.0.05,9]henicosa-1(17),2,11,18,20-pentaen-16-one
CID 90865734
(4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-one
CID 11738257
3-[(4-methoxyphenyl)methoxy]cyclobutane-1-carbaldehyde
CID 118050407
(3aS,5S,6R,6aS)-6-[(4-methoxyphenyl)methoxy]-2,2,5-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11580196
(3E,5E,7E,9E,11E,13E,33E)-36-butan-2-yl-16,18,20,22,24,26,28,30,32-nonahydroxy-17,35-dimethyl-1-oxacyclohexatriaconta-3,5,7,9,11,13,33-heptaen-2-one
CID 10032891

Frequently Asked Questions

What is the IUPAC name of (1R,3R,5R,7R,9R,11S,15R,17R,21R,22E,24S,25S,28E,30E,32E,34E,36E,38E,41S,45S)-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methoxy]-13,13,19,19,24,43,43,45-octamethyl-25-propan-2-yl-4,6,12,14,18,20,26,42,44-nonaoxapentacyclo[39.3.1.13,7.111,15.117,21]octatetraconta-22,28,30,32,34,36,38-heptaen-27-one?
The IUPAC name of (1R,3R,5R,7R,9R,11S,15R,17R,21R,22E,24S,25S,28E,30E,32E,34E,36E,38E,41S,45S)-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methoxy]-13,13,19,19,24,43,43,45-octamethyl-25-propan-2-yl-4,6,12,14,18,20,26,42,44-nonaoxapentacyclo[39.3.1.13,7.111,15.117,21]octatetraconta-22,28,30,32,34,36,38-heptaen-27-one (CID 54752804) is (1R,3R,5R,7R,9R,11S,15R,17R,21R,22E,24S,25S,28E,30E,32E,34E,36E,38E,41S,45S)-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methoxy]-13,13,19,19,24,43,43,45-octamethyl-25-propan-2-yl-4,6,12,14,18,20,26,42,44-nonaoxapentacyclo[39.3.1.13,7.111,15.117,21]octatetraconta-22,28,30,32,34,36,38-heptaen-27-one.
What is the SMILES notation for (1R,3R,5R,7R,9R,11S,15R,17R,21R,22E,24S,25S,28E,30E,32E,34E,36E,38E,41S,45S)-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methoxy]-13,13,19,19,24,43,43,45-octamethyl-25-propan-2-yl-4,6,12,14,18,20,26,42,44-nonaoxapentacyclo[39.3.1.13,7.111,15.117,21]octatetraconta-22,28,30,32,34,36,38-heptaen-27-one?
The canonical SMILES for (1R,3R,5R,7R,9R,11S,15R,17R,21R,22E,24S,25S,28E,30E,32E,34E,36E,38E,41S,45S)-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methoxy]-13,13,19,19,24,43,43,45-octamethyl-25-propan-2-yl-4,6,12,14,18,20,26,42,44-nonaoxapentacyclo[39.3.1.13,7.111,15.117,21]octatetraconta-22,28,30,32,34,36,38-heptaen-27-one is COc1ccc(CO[C@@H]2C[C@@H]3C[C@H](C[C@H]4OC(C)(C)O[C@@H](C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)O[C@@H](C(C)C)[C@@H](C)/C=C/[C@H]5C[C@@H](C[C@H]6C[C@H](C2)OC(C)(C)O6)OC(C)(C)O5)[C@@H]4C)O[C@H](c2ccc(OC)cc2)O3)cc1.
What is the InChIKey of (1R,3R,5R,7R,9R,11S,15R,17R,21R,22E,24S,25S,28E,30E,32E,34E,36E,38E,41S,45S)-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methoxy]-13,13,19,19,24,43,43,45-octamethyl-25-propan-2-yl-4,6,12,14,18,20,26,42,44-nonaoxapentacyclo[39.3.1.13,7.111,15.117,21]octatetraconta-22,28,30,32,34,36,38-heptaen-27-one?
The InChIKey is HDZMSODFXYYLJW-QPCBMXPSSA-N. The full InChI is InChI=1S/C65H90O13/c1-44(2)61-45(3)26-31-51-36-55(74-63(5,6)73-51)40-57-41-56(75-64(7,8)76-57)38-52(69-43-47-27-32-49(67-11)33-28-47)37-53-39-54(71-62(70-53)48-29-34-50(68-12)35-30-48)42-59-46(4)58(77-65(9,10)78-59)24-22-20-18-16-14-13-15-17-19-21-23-25-60(66)72-61/h13-23,25-35,44-46,51-59,61-62H,24,36-43H2,1-12H3/b14-13+,17-15+,18-16+,21-19+,22-20+,25-23+,31-26+/t45-,46-,51-,52+,53+,54+,55-,56-,57-,58-,59+,61-,62+/m0/s1.
What are the key properties of (1R,3R,5R,7R,9R,11S,15R,17R,21R,22E,24S,25S,28E,30E,32E,34E,36E,38E,41S,45S)-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methoxy]-13,13,19,19,24,43,43,45-octamethyl-25-propan-2-yl-4,6,12,14,18,20,26,42,44-nonaoxapentacyclo[39.3.1.13,7.111,15.117,21]octatetraconta-22,28,30,32,34,36,38-heptaen-27-one?
(1R,3R,5R,7R,9R,11S,15R,17R,21R,22E,24S,25S,28E,30E,32E,34E,36E,38E,41S,45S)-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methoxy]-13,13,19,19,24,43,43,45-octamethyl-25-propan-2-yl-4,6,12,14,18,20,26,42,44-nonaoxapentacyclo[39.3.1.13,7.111,15.117,21]octatetraconta-22,28,30,32,34,36,38-heptaen-27-one has a molecular weight of 1079.42 g/mol, XLogP of 13.50, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5R,7R,9R,11S,15R,17R,21R,22E,24S,25S,28E,30E,32E,34E,36E,38E,41S,45S)-5-(4-methoxyphenyl)-9-[(4-methoxyphenyl)methoxy]-13,13,19,19,24,43,43,45-octamethyl-25-propan-2-yl-4,6,12,14,18,20,26,42,44-nonaoxapentacyclo[39.3.1.13,7.111,15.117,21]octatetraconta-22,28,30,32,34,36,38-heptaen-27-one is sourced from PubChem (CID 54752804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).