[(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

C54H82O12 — CID 22869783

IUPAC[(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
SMILESCC(=O)O[C@H]1C=C[C@H](C)[C@H](C(C)C)OC(=O)C=CC=CC=CC=CC=CC=CC[C@@H]2OC(C)(C)O[C@H](C[C@H]3C[C@@H](C[C@@H]4C[C@@H](C[C@@H]5C[C@H](C1)OC(C)(C)O5)OC(C)(C)O4)OC(C)(C)O3)[C@H]2C
InChIInChI=1S/C54H82O12/c1-36(2)50-37(3)27-28-40(57-39(5)55)29-41-30-42(60-51(6,7)59-41)31-43-32-44(62-52(8,9)61-43)33-45-34-46(64-53(10,11)63-45)35-48-38(4)47(65-54(12,13)66-48)25-23-21-19-17-15-14-16-18-20-22-24-26-49(56)58-50/h14-24,26-28,36-38,40-48,50H,25,29-35H2,1-13H3/t37-,38-,40-,41-,42-,43+,44-,45+,46+,47-,48+,50-/m0/s1
InChIKeyPAOXZZNQEDTYOD-PSFRLUJXSA-N
MW923.24 g/mol
LogP10.87
Rot. Bonds2

About [(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

[(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 (PubChem CID 22869783) has the molecular formula C54H82O12 and a molecular weight of 923.24 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID22869783
Molecular FormulaC54H82O12
Molecular Weight923.24 g/mol
Exact Mass922.58
IUPAC Name[(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
SMILESCC(=O)O[C@H]1C=C[C@H](C)[C@H](C(C)C)OC(=O)C=CC=CC=CC=CC=CC=CC[C@@H]2OC(C)(C)O[C@H](C[C@H]3C[C@@H](C[C@@H]4C[C@@H](C[C@@H]5C[C@H](C1)OC(C)(C)O5)OC(C)(C)O4)OC(C)(C)O3)[C@H]2C
InChIInChI=1S/C54H82O12/c1-36(2)50-37(3)27-28-40(57-39(5)55)29-41-30-42(60-51(6,7)59-41)31-43-32-44(62-52(8,9)61-43)33-45-34-46(64-53(10,11)63-45)35-48-38(4)47(65-54(12,13)66-48)25-23-21-19-17-15-14-16-18-20-22-24-26-49(56)58-50/h14-24,26-28,36-38,40-48,50H,25,29-35H2,1-13H3/t37-,38-,40-,41-,42-,43+,44-,45+,46+,47-,48+,50-/m0/s1
InChIKeyPAOXZZNQEDTYOD-PSFRLUJXSA-N
XLogP10.87
TPSA126.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.24
LogP ≤ 510.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1C=C[C@H](C)[C@H](C(C)C)OC(=O)C=CC=CC=CC=CC=CC=CC[C@@H]2OC(C)(C)O[C@H](C[C@H]3C[C@@H](C[C@@H]4C[C@@H](C[C@@H]5C[C@H](C1)OC(C)(C)O5)OC(C)(C)O4)OC(C)(C)O3)[C@H]2C.
What is the InChIKey of [(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?
The InChIKey is PAOXZZNQEDTYOD-PSFRLUJXSA-N. The full InChI is InChI=1S/C54H82O12/c1-36(2)50-37(3)27-28-40(57-39(5)55)29-41-30-42(60-51(6,7)59-41)31-43-32-44(62-52(8,9)61-43)33-45-34-46(64-53(10,11)63-45)35-48-38(4)47(65-54(12,13)66-48)25-23-21-19-17-15-14-16-18-20-22-24-26-49(56)58-50/h14-24,26-28,36-38,40-48,50H,25,29-35H2,1-13H3/t37-,38-,40-,41-,42-,43+,44-,45+,46+,47-,48+,50-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 923.24 g/mol, XLogP of 10.87, 2 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 22869783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).