(E,6R)-6-methyl-8-[(1R,4Z,6Z,8E,10R,12R,13R,14S,15E,18R,19R,20S,22R,23S,24S,25E,29E,32S,34S)-12,20,23,24-tetrahydroxy-13,19-dimethyl-3-oxo-2,33,37,38-tetraoxatetracyclo[30.2.2.110,14.118,22]octatriaconta-4,6,8,15,25,29,35-heptaen-34-yl]non-7-enoic acid

C46H66O11 — CID 10056104

IUPAC(E,6R)-6-methyl-8-[(1R,4Z,6Z,8E,10R,12R,13R,14S,15E,18R,19R,20S,22R,23S,24S,25E,29E,32S,34S)-12,20,23,24-tetrahydroxy-13,19-dimethyl-3-oxo-2,33,37,38-tetraoxatetracyclo[30.2.2.110,14.118,22]octatriaconta-4,6,8,15,25,29,35-heptaen-34-yl]non-7-enoic acid
SMILESC/C(=C\[C@H](C)CCCCC(=O)O)[C@@H]1O[C@@H]2C=C[C@H]1OC(=O)/C=C\C=C/C=C/[C@H]1C[C@@H](O)[C@@H](C)[C@H](/C=C/C[C@H]3O[C@H](C[C@H](O)[C@H]3C)[C@@H](O)[C@@H](O)/C=C/CC/C=C/C2)O1
InChIInChI=1S/C46H66O11/c1-30(17-14-15-23-43(50)51)27-31(2)46-41-26-25-34(55-46)18-10-6-5-7-12-20-36(47)45(53)42-29-38(49)33(4)40(56-42)22-16-21-39-32(3)37(48)28-35(54-39)19-11-8-9-13-24-44(52)57-41/h6,8-13,16,19-21,24-27,30,32-42,45-49,53H,5,7,14-15,17-18,22-23,28-29H2,1-4H3,(H,50,51)/b9-8-,10-6+,19-11+,20-12+,21-16+,24-13-,31-27+/t30-,32-,33-,34+,35+,36+,37-,38+,39+,40-,41-,42-,45+,46+/m1/s1
InChIKeyGMXNAQLUGMKBDX-ATPWLKDRSA-N
MW795.02 g/mol
LogP6.39
Rot. Bonds7

About (E,6R)-6-methyl-8-[(1R,4Z,6Z,8E,10R,12R,13R,14S,15E,18R,19R,20S,22R,23S,24S,25E,29E,32S,34S)-12,20,23,24-tetrahydroxy-13,19-dimethyl-3-oxo-2,33,37,38-tetraoxatetracyclo[30.2.2.110,14.118,22]octatriaconta-4,6,8,15,25,29,35-heptaen-34-yl]non-7-enoic acid

(E,6R)-6-methyl-8-[(1R,4Z,6Z,8E,10R,12R,13R,14S,15E,18R,19R,20S,22R,23S,24S,25E,29E,32S,34S)-12,20,23,24-tetrahydroxy-13,19-dimethyl-3-oxo-2,33,37,38-tetraoxatetracyclo[30.2.2.110,14.118,22]octatriaconta-4,6,8,15,25,29,35-heptaen-34-yl]non-7-enoic acid (PubChem CID 10056104) has the molecular formula C46H66O11 and a molecular weight of 795.02 g/mol. Its IUPAC name is (E,6R)-6-methyl-8-[(1R,4Z,6Z,8E,10R,12R,13R,14S,15E,18R,19R,20S,22R,23S,24S,25E,29E,32S,34S)-12,20,23,24-tetrahydroxy-13,19-dimethyl-3-oxo-2,33,37,38-tetraoxatetracyclo[30.2.2.110,14.118,22]octatriaconta-4,6,8,15,25,29,35-heptaen-34-yl]non-7-enoic acid.

Molecular Properties

Compound Name(E,6R)-6-methyl-8-[(1R,4Z,6Z,8E,10R,12R,13R,14S,15E,18R,19R,20S,22R,23S,24S,25E,29E,32S,34S)-12,20,23,24-tetrahydroxy-13,19-dimethyl-3-oxo-2,33,37,38-tetraoxatetracyclo[30.2.2.110,14.118,22]octatriaconta-4,6,8,15,25,29,35-heptaen-34-yl]non-7-enoic acid
PubChem CID10056104
Molecular FormulaC46H66O11
Molecular Weight795.02 g/mol
Exact Mass794.46
IUPAC Name(E,6R)-6-methyl-8-[(1R,4Z,6Z,8E,10R,12R,13R,14S,15E,18R,19R,20S,22R,23S,24S,25E,29E,32S,34S)-12,20,23,24-tetrahydroxy-13,19-dimethyl-3-oxo-2,33,37,38-tetraoxatetracyclo[30.2.2.110,14.118,22]octatriaconta-4,6,8,15,25,29,35-heptaen-34-yl]non-7-enoic acid
SMILESC/C(=C\[C@H](C)CCCCC(=O)O)[C@@H]1O[C@@H]2C=C[C@H]1OC(=O)/C=C\C=C/C=C/[C@H]1C[C@@H](O)[C@@H](C)[C@H](/C=C/C[C@H]3O[C@H](C[C@H](O)[C@H]3C)[C@@H](O)[C@@H](O)/C=C/CC/C=C/C2)O1
InChIInChI=1S/C46H66O11/c1-30(17-14-15-23-43(50)51)27-31(2)46-41-26-25-34(55-46)18-10-6-5-7-12-20-36(47)45(53)42-29-38(49)33(4)40(56-42)22-16-21-39-32(3)37(48)28-35(54-39)19-11-8-9-13-24-44(52)57-41/h6,8-13,16,19-21,24-27,30,32-42,45-49,53H,5,7,14-15,17-18,22-23,28-29H2,1-4H3,(H,50,51)/b9-8-,10-6+,19-11+,20-12+,21-16+,24-13-,31-27+/t30-,32-,33-,34+,35+,36+,37-,38+,39+,40-,41-,42-,45+,46+/m1/s1
InChIKeyGMXNAQLUGMKBDX-ATPWLKDRSA-N
XLogP6.39
TPSA172.21 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.02
LogP ≤ 56.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (E,6R)-6-methyl-8-[(1R,4Z,6Z,8E,10R,12R,13R,14S,15E,18R,19R,20S,22R,23S,24S,25E,29E,32S,34S)-12,20,23,24-tetrahydroxy-13,19-dimethyl-3-oxo-2,33,37,38-tetraoxatetracyclo[30.2.2.110,14.118,22]octatriaconta-4,6,8,15,25,29,35-heptaen-34-yl]non-7-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,6R)-6-methyl-8-[(1R,4Z,6Z,8E,10R,12R,13R,14S,15E,18R,19R,20S,22R,23S,24S,25E,29E,32S,34S)-12,20,23,24-tetrahydroxy-13,19-dimethyl-3-oxo-2,33,37,38-tetraoxatetracyclo[30.2.2.110,14.118,22]octatriaconta-4,6,8,15,25,29,35-heptaen-34-yl]non-7-enoic acid?
The IUPAC name of (E,6R)-6-methyl-8-[(1R,4Z,6Z,8E,10R,12R,13R,14S,15E,18R,19R,20S,22R,23S,24S,25E,29E,32S,34S)-12,20,23,24-tetrahydroxy-13,19-dimethyl-3-oxo-2,33,37,38-tetraoxatetracyclo[30.2.2.110,14.118,22]octatriaconta-4,6,8,15,25,29,35-heptaen-34-yl]non-7-enoic acid (CID 10056104) is (E,6R)-6-methyl-8-[(1R,4Z,6Z,8E,10R,12R,13R,14S,15E,18R,19R,20S,22R,23S,24S,25E,29E,32S,34S)-12,20,23,24-tetrahydroxy-13,19-dimethyl-3-oxo-2,33,37,38-tetraoxatetracyclo[30.2.2.110,14.118,22]octatriaconta-4,6,8,15,25,29,35-heptaen-34-yl]non-7-enoic acid.
What is the SMILES notation for (E,6R)-6-methyl-8-[(1R,4Z,6Z,8E,10R,12R,13R,14S,15E,18R,19R,20S,22R,23S,24S,25E,29E,32S,34S)-12,20,23,24-tetrahydroxy-13,19-dimethyl-3-oxo-2,33,37,38-tetraoxatetracyclo[30.2.2.110,14.118,22]octatriaconta-4,6,8,15,25,29,35-heptaen-34-yl]non-7-enoic acid?
The canonical SMILES for (E,6R)-6-methyl-8-[(1R,4Z,6Z,8E,10R,12R,13R,14S,15E,18R,19R,20S,22R,23S,24S,25E,29E,32S,34S)-12,20,23,24-tetrahydroxy-13,19-dimethyl-3-oxo-2,33,37,38-tetraoxatetracyclo[30.2.2.110,14.118,22]octatriaconta-4,6,8,15,25,29,35-heptaen-34-yl]non-7-enoic acid is C/C(=C\[C@H](C)CCCCC(=O)O)[C@@H]1O[C@@H]2C=C[C@H]1OC(=O)/C=C\C=C/C=C/[C@H]1C[C@@H](O)[C@@H](C)[C@H](/C=C/C[C@H]3O[C@H](C[C@H](O)[C@H]3C)[C@@H](O)[C@@H](O)/C=C/CC/C=C/C2)O1.
What is the InChIKey of (E,6R)-6-methyl-8-[(1R,4Z,6Z,8E,10R,12R,13R,14S,15E,18R,19R,20S,22R,23S,24S,25E,29E,32S,34S)-12,20,23,24-tetrahydroxy-13,19-dimethyl-3-oxo-2,33,37,38-tetraoxatetracyclo[30.2.2.110,14.118,22]octatriaconta-4,6,8,15,25,29,35-heptaen-34-yl]non-7-enoic acid?
The InChIKey is GMXNAQLUGMKBDX-ATPWLKDRSA-N. The full InChI is InChI=1S/C46H66O11/c1-30(17-14-15-23-43(50)51)27-31(2)46-41-26-25-34(55-46)18-10-6-5-7-12-20-36(47)45(53)42-29-38(49)33(4)40(56-42)22-16-21-39-32(3)37(48)28-35(54-39)19-11-8-9-13-24-44(52)57-41/h6,8-13,16,19-21,24-27,30,32-42,45-49,53H,5,7,14-15,17-18,22-23,28-29H2,1-4H3,(H,50,51)/b9-8-,10-6+,19-11+,20-12+,21-16+,24-13-,31-27+/t30-,32-,33-,34+,35+,36+,37-,38+,39+,40-,41-,42-,45+,46+/m1/s1.
What are the key properties of (E,6R)-6-methyl-8-[(1R,4Z,6Z,8E,10R,12R,13R,14S,15E,18R,19R,20S,22R,23S,24S,25E,29E,32S,34S)-12,20,23,24-tetrahydroxy-13,19-dimethyl-3-oxo-2,33,37,38-tetraoxatetracyclo[30.2.2.110,14.118,22]octatriaconta-4,6,8,15,25,29,35-heptaen-34-yl]non-7-enoic acid?
(E,6R)-6-methyl-8-[(1R,4Z,6Z,8E,10R,12R,13R,14S,15E,18R,19R,20S,22R,23S,24S,25E,29E,32S,34S)-12,20,23,24-tetrahydroxy-13,19-dimethyl-3-oxo-2,33,37,38-tetraoxatetracyclo[30.2.2.110,14.118,22]octatriaconta-4,6,8,15,25,29,35-heptaen-34-yl]non-7-enoic acid has a molecular weight of 795.02 g/mol, XLogP of 6.39, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6R)-6-methyl-8-[(1R,4Z,6Z,8E,10R,12R,13R,14S,15E,18R,19R,20S,22R,23S,24S,25E,29E,32S,34S)-12,20,23,24-tetrahydroxy-13,19-dimethyl-3-oxo-2,33,37,38-tetraoxatetracyclo[30.2.2.110,14.118,22]octatriaconta-4,6,8,15,25,29,35-heptaen-34-yl]non-7-enoic acid is sourced from PubChem (CID 10056104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).