(E,6R)-6-methyl-8-[(6Z,8E,10R,16S,17E,20R,21R,22S,24R,25S,26S,27E,31E)-22,25,26-trihydroxy-21,40-dimethyl-3-oxo-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-6,8,17,27,31,37-hexaen-36-yl]non-7-enoic acid

C47H68O11 — CID 126638691

IUPAC(E,6R)-6-methyl-8-[(6Z,8E,10R,16S,17E,20R,21R,22S,24R,25S,26S,27E,31E)-22,25,26-trihydroxy-21,40-dimethyl-3-oxo-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-6,8,17,27,31,37-hexaen-36-yl]non-7-enoic acid
SMILESC/C(=C/C(C)CCCCC(=O)O)C1OC2C=CC1OC(=O)CC/C=C/C=C\C1OC3CC1OC(/C=C/CC1OC(CC(O)C1C)C(O)C(O)/C=C/CC/C=C/C2)C3C
InChIInChI=1S/C47H68O11/c1-30(17-14-15-23-44(50)51)27-31(2)47-40-26-25-34(54-47)18-10-6-5-7-11-19-35(48)46(53)43-28-36(49)32(3)37(56-43)21-16-22-38-33(4)41-29-42(55-38)39(57-41)20-12-8-9-13-24-45(52)58-40/h6,8-12,16,19-20,22,25-27,30,32-43,46-49,53H,5,7,13-15,17-18,21,23-24,28-29H2,1-4H3,(H,50,51)/b9-8+,10-6+,19-11+,20-12-,22-16+,31-27+
InChIKeyKRRJAUBQWOVQBP-RZAQQVMVSA-N
MW809.05 g/mol
LogP7.02
Rot. Bonds7

About (E,6R)-6-methyl-8-[(6Z,8E,10R,16S,17E,20R,21R,22S,24R,25S,26S,27E,31E)-22,25,26-trihydroxy-21,40-dimethyl-3-oxo-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-6,8,17,27,31,37-hexaen-36-yl]non-7-enoic acid

(E,6R)-6-methyl-8-[(6Z,8E,10R,16S,17E,20R,21R,22S,24R,25S,26S,27E,31E)-22,25,26-trihydroxy-21,40-dimethyl-3-oxo-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-6,8,17,27,31,37-hexaen-36-yl]non-7-enoic acid (PubChem CID 126638691) has the molecular formula C47H68O11 and a molecular weight of 809.05 g/mol. Its IUPAC name is (E,6R)-6-methyl-8-[(6Z,8E,10R,16S,17E,20R,21R,22S,24R,25S,26S,27E,31E)-22,25,26-trihydroxy-21,40-dimethyl-3-oxo-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-6,8,17,27,31,37-hexaen-36-yl]non-7-enoic acid.

Molecular Properties

Compound Name(E,6R)-6-methyl-8-[(6Z,8E,10R,16S,17E,20R,21R,22S,24R,25S,26S,27E,31E)-22,25,26-trihydroxy-21,40-dimethyl-3-oxo-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-6,8,17,27,31,37-hexaen-36-yl]non-7-enoic acid
PubChem CID126638691
Molecular FormulaC47H68O11
Molecular Weight809.05 g/mol
Exact Mass808.48
IUPAC Name(E,6R)-6-methyl-8-[(6Z,8E,10R,16S,17E,20R,21R,22S,24R,25S,26S,27E,31E)-22,25,26-trihydroxy-21,40-dimethyl-3-oxo-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-6,8,17,27,31,37-hexaen-36-yl]non-7-enoic acid
SMILESC/C(=C/C(C)CCCCC(=O)O)C1OC2C=CC1OC(=O)CC/C=C/C=C\C1OC3CC1OC(/C=C/CC1OC(CC(O)C1C)C(O)C(O)/C=C/CC/C=C/C2)C3C
InChIInChI=1S/C47H68O11/c1-30(17-14-15-23-44(50)51)27-31(2)47-40-26-25-34(54-47)18-10-6-5-7-11-19-35(48)46(53)43-28-36(49)32(3)37(56-43)21-16-22-38-33(4)41-29-42(55-38)39(57-41)20-12-8-9-13-24-45(52)58-40/h6,8-12,16,19-20,22,25-27,30,32-43,46-49,53H,5,7,13-15,17-18,21,23-24,28-29H2,1-4H3,(H,50,51)/b9-8+,10-6+,19-11+,20-12-,22-16+,31-27+
InChIKeyKRRJAUBQWOVQBP-RZAQQVMVSA-N
XLogP7.02
TPSA161.21 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.05
LogP ≤ 57.02
H-Bond Donors ≤ 54
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-[(6Z,8E,10R,16S,17E,20R,21R,22S,24R,25S,26S,27E,31E)-22,25,26-trihydroxy-21,40-dimethyl-3-oxo-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-6,8,17,27,31,37-hexaen-36-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-[(6Z,8E,10R,16S,17E,20R,21R,22S,24R,25S,26S,27E,31E)-22,25,26-trihydroxy-21,40-dimethyl-3-oxo-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-6,8,17,27,31,37-hexaen-36-yl]non-7-enoic acid?
The IUPAC name of (E,6R)-6-methyl-8-[(6Z,8E,10R,16S,17E,20R,21R,22S,24R,25S,26S,27E,31E)-22,25,26-trihydroxy-21,40-dimethyl-3-oxo-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-6,8,17,27,31,37-hexaen-36-yl]non-7-enoic acid (CID 126638691) is (E,6R)-6-methyl-8-[(6Z,8E,10R,16S,17E,20R,21R,22S,24R,25S,26S,27E,31E)-22,25,26-trihydroxy-21,40-dimethyl-3-oxo-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-6,8,17,27,31,37-hexaen-36-yl]non-7-enoic acid.
What is the SMILES notation for (E,6R)-6-methyl-8-[(6Z,8E,10R,16S,17E,20R,21R,22S,24R,25S,26S,27E,31E)-22,25,26-trihydroxy-21,40-dimethyl-3-oxo-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-6,8,17,27,31,37-hexaen-36-yl]non-7-enoic acid?
The canonical SMILES for (E,6R)-6-methyl-8-[(6Z,8E,10R,16S,17E,20R,21R,22S,24R,25S,26S,27E,31E)-22,25,26-trihydroxy-21,40-dimethyl-3-oxo-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-6,8,17,27,31,37-hexaen-36-yl]non-7-enoic acid is C/C(=C/C(C)CCCCC(=O)O)C1OC2C=CC1OC(=O)CC/C=C/C=C\C1OC3CC1OC(/C=C/CC1OC(CC(O)C1C)C(O)C(O)/C=C/CC/C=C/C2)C3C.
What is the InChIKey of (E,6R)-6-methyl-8-[(6Z,8E,10R,16S,17E,20R,21R,22S,24R,25S,26S,27E,31E)-22,25,26-trihydroxy-21,40-dimethyl-3-oxo-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-6,8,17,27,31,37-hexaen-36-yl]non-7-enoic acid?
The InChIKey is KRRJAUBQWOVQBP-RZAQQVMVSA-N. The full InChI is InChI=1S/C47H68O11/c1-30(17-14-15-23-44(50)51)27-31(2)47-40-26-25-34(54-47)18-10-6-5-7-11-19-35(48)46(53)43-28-36(49)32(3)37(56-43)21-16-22-38-33(4)41-29-42(55-38)39(57-41)20-12-8-9-13-24-45(52)58-40/h6,8-12,16,19-20,22,25-27,30,32-43,46-49,53H,5,7,13-15,17-18,21,23-24,28-29H2,1-4H3,(H,50,51)/b9-8+,10-6+,19-11+,20-12-,22-16+,31-27+.
What are the key properties of (E,6R)-6-methyl-8-[(6Z,8E,10R,16S,17E,20R,21R,22S,24R,25S,26S,27E,31E)-22,25,26-trihydroxy-21,40-dimethyl-3-oxo-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-6,8,17,27,31,37-hexaen-36-yl]non-7-enoic acid?
(E,6R)-6-methyl-8-[(6Z,8E,10R,16S,17E,20R,21R,22S,24R,25S,26S,27E,31E)-22,25,26-trihydroxy-21,40-dimethyl-3-oxo-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-6,8,17,27,31,37-hexaen-36-yl]non-7-enoic acid has a molecular weight of 809.05 g/mol, XLogP of 7.02, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E,6R)-6-methyl-8-[(6Z,8E,10R,16S,17E,20R,21R,22S,24R,25S,26S,27E,31E)-22,25,26-trihydroxy-21,40-dimethyl-3-oxo-2,11,15,35,39-pentaoxapentacyclo[32.2.2.112,16.120,24.010,14]tetraconta-6,8,17,27,31,37-hexaen-36-yl]non-7-enoic acid is sourced from PubChem (CID 126638691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).