(1R,3S,5E,7E,11S,12S,13R,15R,16R,17S,19R,23R,25S,27E,29E,33S,34R,35R,36R,37S,39S,40S,41S,43S)-3,13,15,25,35,37,39-heptahydroxy-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,41-dimethoxy-33-[(2R)-4-[(2S,4S,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,12,16,28,34,36,40-heptamethyl-10,32,47,48-tetraoxatricyclo[41.3.1.119,23]octatetraconta-5,7,21,27,29,45-hexaene-9,31-dione
C78H132O20 — CID 162936872
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC(1R,3S,5E,7E,11S,12S,13R,15R,16R,17S,19R,23R,25S,27E,29E,33S,34R,35R,36R,37S,39S,40S,41S,43S)-3,13,15,25,35,37,39-heptahydroxy-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,41-dimethoxy-33-[(2R)-4-[(2S,4S,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,12,16,28,34,36,40-heptamethyl-10,32,47,48-tetraoxatricyclo[41.3.1.119,23]octatetraconta-5,7,21,27,29,45-hexaene-9,31-dione
SMILESCO[C@@H]1C[C@H](CC[C@@H](C)[C@@H]2OC(=O)/C=C/C(C)=C/C[C@H](O)C[C@@H]3C=CC[C@H](C[C@H](OC)[C@H](C)[C@H](O)C[C@@H](O)[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@@H](C)CC[C@H]4C[C@H](OC)C[C@H](C)O4)OC(=O)/C=C/C(C)=C/C[C@H](O)C[C@@H]4C=CC[C@@H](C[C@H](OC)[C@@H](C)[C@@H](O)C[C@H](O)[C@@H](C)[C@@H](O)[C@H]2C)O4)O3)O[C@@H](C)C1
InChIInChI=1S/C78H132O20/c1-45-23-29-57(79)37-60-20-18-22-62(96-60)42-72(92-16)52(8)68(82)44-70(84)54(10)78(55(11)75(87)47(3)27-31-63-39-65(89-13)35-49(5)93-63)98-74(86)34-26-46(2)24-30-58(80)38-59-19-17-21-61(95-59)41-71(91-15)51(7)67(81)43-69(83)53(9)76(88)56(12)77(97-73(85)33-25-45)48(4)28-32-64-40-66(90-14)36-50(6)94-64/h17-20,23-26,33-34,47-72,75-84,87-88H,21-22,27-32,35-44H2,1-16H3/b33-25+,34-26+,45-23+,46-24+/t47-,48+,49-,50-,51-,52+,53+,54-,55-,56+,57-,58-,59-,60-,61-,62+,63-,64-,65+,66-,67-,68+,69-,70+,71-,72-,75-,76+,77-,78-/m0/s1
InChIKeyWIIQAXGITBAUQM-WJYPKOFVSA-N
MW1389.89 g/mol
LogP10.11
Rot. Bonds14
About (1R,3S,5E,7E,11S,12S,13R,15R,16R,17S,19R,23R,25S,27E,29E,33S,34R,35R,36R,37S,39S,40S,41S,43S)-3,13,15,25,35,37,39-heptahydroxy-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,41-dimethoxy-33-[(2R)-4-[(2S,4S,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,12,16,28,34,36,40-heptamethyl-10,32,47,48-tetraoxatricyclo[41.3.1.119,23]octatetraconta-5,7,21,27,29,45-hexaene-9,31-dione
(1R,3S,5E,7E,11S,12S,13R,15R,16R,17S,19R,23R,25S,27E,29E,33S,34R,35R,36R,37S,39S,40S,41S,43S)-3,13,15,25,35,37,39-heptahydroxy-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,41-dimethoxy-33-[(2R)-4-[(2S,4S,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,12,16,28,34,36,40-heptamethyl-10,32,47,48-tetraoxatricyclo[41.3.1.119,23]octatetraconta-5,7,21,27,29,45-hexaene-9,31-dione (PubChem CID 162936872) has the molecular formula C78H132O20 and a molecular weight of 1389.89 g/mol. Its IUPAC name is (1R,3S,5E,7E,11S,12S,13R,15R,16R,17S,19R,23R,25S,27E,29E,33S,34R,35R,36R,37S,39S,40S,41S,43S)-3,13,15,25,35,37,39-heptahydroxy-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,41-dimethoxy-33-[(2R)-4-[(2S,4S,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,12,16,28,34,36,40-heptamethyl-10,32,47,48-tetraoxatricyclo[41.3.1.119,23]octatetraconta-5,7,21,27,29,45-hexaene-9,31-dione.
Molecular Properties
| Compound Name | (1R,3S,5E,7E,11S,12S,13R,15R,16R,17S,19R,23R,25S,27E,29E,33S,34R,35R,36R,37S,39S,40S,41S,43S)-3,13,15,25,35,37,39-heptahydroxy-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,41-dimethoxy-33-[(2R)-4-[(2S,4S,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,12,16,28,34,36,40-heptamethyl-10,32,47,48-tetraoxatricyclo[41.3.1.119,23]octatetraconta-5,7,21,27,29,45-hexaene-9,31-dione |
|---|---|
| PubChem CID | 162936872 |
| Molecular Formula | C78H132O20 |
| Molecular Weight | 1389.89 g/mol |
| Exact Mass | 1388.93 |
| IUPAC Name | (1R,3S,5E,7E,11S,12S,13R,15R,16R,17S,19R,23R,25S,27E,29E,33S,34R,35R,36R,37S,39S,40S,41S,43S)-3,13,15,25,35,37,39-heptahydroxy-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,41-dimethoxy-33-[(2R)-4-[(2S,4S,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,12,16,28,34,36,40-heptamethyl-10,32,47,48-tetraoxatricyclo[41.3.1.119,23]octatetraconta-5,7,21,27,29,45-hexaene-9,31-dione |
| SMILES | CO[C@@H]1C[C@H](CC[C@@H](C)[C@@H]2OC(=O)/C=C/C(C)=C/C[C@H](O)C[C@@H]3C=CC[C@H](C[C@H](OC)[C@H](C)[C@H](O)C[C@@H](O)[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@@H](C)CC[C@H]4C[C@H](OC)C[C@H](C)O4)OC(=O)/C=C/C(C)=C/C[C@H](O)C[C@@H]4C=CC[C@@H](C[C@H](OC)[C@@H](C)[C@@H](O)C[C@H](O)[C@@H](C)[C@@H](O)[C@H]2C)O4)O3)O[C@@H](C)C1 |
| InChI | InChI=1S/C78H132O20/c1-45-23-29-57(79)37-60-20-18-22-62(96-60)42-72(92-16)52(8)68(82)44-70(84)54(10)78(55(11)75(87)47(3)27-31-63-39-65(89-13)35-49(5)93-63)98-74(86)34-26-46(2)24-30-58(80)38-59-19-17-21-61(95-59)41-71(91-15)51(7)67(81)43-69(83)53(9)76(88)56(12)77(97-73(85)33-25-45)48(4)28-32-64-40-66(90-14)36-50(6)94-64/h17-20,23-26,33-34,47-72,75-84,87-88H,21-22,27-32,35-44H2,1-16H3/b33-25+,34-26+,45-23+,46-24+/t47-,48+,49-,50-,51-,52+,53+,54-,55-,56+,57-,58-,59-,60-,61-,62+,63-,64-,65+,66-,67-,68+,69-,70+,71-,72-,75-,76+,77-,78-/m0/s1 |
| InChIKey | WIIQAXGITBAUQM-WJYPKOFVSA-N |
| XLogP | 10.11 |
| TPSA | 288.28 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 98 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1389.89 |
| LogP ≤ 5 | 10.11 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 20 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of (1R,3S,5E,7E,11S,12S,13R,15R,16R,17S,19R,23R,25S,27E,29E,33S,34R,35R,36R,37S,39S,40S,41S,43S)-3,13,15,25,35,37,39-heptahydroxy-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,41-dimethoxy-33-[(2R)-4-[(2S,4S,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,12,16,28,34,36,40-heptamethyl-10,32,47,48-tetraoxatricyclo[41.3.1.119,23]octatetraconta-5,7,21,27,29,45-hexaene-9,31-dione?
The IUPAC name of (1R,3S,5E,7E,11S,12S,13R,15R,16R,17S,19R,23R,25S,27E,29E,33S,34R,35R,36R,37S,39S,40S,41S,43S)-3,13,15,25,35,37,39-heptahydroxy-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,41-dimethoxy-33-[(2R)-4-[(2S,4S,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,12,16,28,34,36,40-heptamethyl-10,32,47,48-tetraoxatricyclo[41.3.1.119,23]octatetraconta-5,7,21,27,29,45-hexaene-9,31-dione (CID 162936872) is (1R,3S,5E,7E,11S,12S,13R,15R,16R,17S,19R,23R,25S,27E,29E,33S,34R,35R,36R,37S,39S,40S,41S,43S)-3,13,15,25,35,37,39-heptahydroxy-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,41-dimethoxy-33-[(2R)-4-[(2S,4S,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,12,16,28,34,36,40-heptamethyl-10,32,47,48-tetraoxatricyclo[41.3.1.119,23]octatetraconta-5,7,21,27,29,45-hexaene-9,31-dione.
What is the SMILES notation for (1R,3S,5E,7E,11S,12S,13R,15R,16R,17S,19R,23R,25S,27E,29E,33S,34R,35R,36R,37S,39S,40S,41S,43S)-3,13,15,25,35,37,39-heptahydroxy-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,41-dimethoxy-33-[(2R)-4-[(2S,4S,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,12,16,28,34,36,40-heptamethyl-10,32,47,48-tetraoxatricyclo[41.3.1.119,23]octatetraconta-5,7,21,27,29,45-hexaene-9,31-dione?
The canonical SMILES for (1R,3S,5E,7E,11S,12S,13R,15R,16R,17S,19R,23R,25S,27E,29E,33S,34R,35R,36R,37S,39S,40S,41S,43S)-3,13,15,25,35,37,39-heptahydroxy-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,41-dimethoxy-33-[(2R)-4-[(2S,4S,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,12,16,28,34,36,40-heptamethyl-10,32,47,48-tetraoxatricyclo[41.3.1.119,23]octatetraconta-5,7,21,27,29,45-hexaene-9,31-dione is CO[C@@H]1C[C@H](CC[C@@H](C)[C@@H]2OC(=O)/C=C/C(C)=C/C[C@H](O)C[C@@H]3C=CC[C@H](C[C@H](OC)[C@H](C)[C@H](O)C[C@@H](O)[C@H](C)[C@@H]([C@@H](C)[C@@H](O)[C@@H](C)CC[C@H]4C[C@H](OC)C[C@H](C)O4)OC(=O)/C=C/C(C)=C/C[C@H](O)C[C@@H]4C=CC[C@@H](C[C@H](OC)[C@@H](C)[C@@H](O)C[C@H](O)[C@@H](C)[C@@H](O)[C@H]2C)O4)O3)O[C@@H](C)C1.
What is the InChIKey of (1R,3S,5E,7E,11S,12S,13R,15R,16R,17S,19R,23R,25S,27E,29E,33S,34R,35R,36R,37S,39S,40S,41S,43S)-3,13,15,25,35,37,39-heptahydroxy-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,41-dimethoxy-33-[(2R)-4-[(2S,4S,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,12,16,28,34,36,40-heptamethyl-10,32,47,48-tetraoxatricyclo[41.3.1.119,23]octatetraconta-5,7,21,27,29,45-hexaene-9,31-dione?
The InChIKey is WIIQAXGITBAUQM-WJYPKOFVSA-N. The full InChI is InChI=1S/C78H132O20/c1-45-23-29-57(79)37-60-20-18-22-62(96-60)42-72(92-16)52(8)68(82)44-70(84)54(10)78(55(11)75(87)47(3)27-31-63-39-65(89-13)35-49(5)93-63)98-74(86)34-26-46(2)24-30-58(80)38-59-19-17-21-61(95-59)41-71(91-15)51(7)67(81)43-69(83)53(9)76(88)56(12)77(97-73(85)33-25-45)48(4)28-32-64-40-66(90-14)36-50(6)94-64/h17-20,23-26,33-34,47-72,75-84,87-88H,21-22,27-32,35-44H2,1-16H3/b33-25+,34-26+,45-23+,46-24+/t47-,48+,49-,50-,51-,52+,53+,54-,55-,56+,57-,58-,59-,60-,61-,62+,63-,64-,65+,66-,67-,68+,69-,70+,71-,72-,75-,76+,77-,78-/m0/s1.
What are the key properties of (1R,3S,5E,7E,11S,12S,13R,15R,16R,17S,19R,23R,25S,27E,29E,33S,34R,35R,36R,37S,39S,40S,41S,43S)-3,13,15,25,35,37,39-heptahydroxy-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,41-dimethoxy-33-[(2R)-4-[(2S,4S,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,12,16,28,34,36,40-heptamethyl-10,32,47,48-tetraoxatricyclo[41.3.1.119,23]octatetraconta-5,7,21,27,29,45-hexaene-9,31-dione?
(1R,3S,5E,7E,11S,12S,13R,15R,16R,17S,19R,23R,25S,27E,29E,33S,34R,35R,36R,37S,39S,40S,41S,43S)-3,13,15,25,35,37,39-heptahydroxy-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,41-dimethoxy-33-[(2R)-4-[(2S,4S,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,12,16,28,34,36,40-heptamethyl-10,32,47,48-tetraoxatricyclo[41.3.1.119,23]octatetraconta-5,7,21,27,29,45-hexaene-9,31-dione has a molecular weight of 1389.89 g/mol, XLogP of 10.11, 14 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5E,7E,11S,12S,13R,15R,16R,17S,19R,23R,25S,27E,29E,33S,34R,35R,36R,37S,39S,40S,41S,43S)-3,13,15,25,35,37,39-heptahydroxy-11-[(2S,3S,4S)-3-hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyloxan-2-yl]-4-methylhexan-2-yl]-17,41-dimethoxy-33-[(2R)-4-[(2S,4S,6S)-4-methoxy-6-methyloxan-2-yl]butan-2-yl]-6,12,16,28,34,36,40-heptamethyl-10,32,47,48-tetraoxatricyclo[41.3.1.119,23]octatetraconta-5,7,21,27,29,45-hexaene-9,31-dione is sourced from PubChem (CID 162936872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 162936872 — identifiers, structure, computed properties (public domain)
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