(8S,15R)-8-[(3E,5E,7Z)-8-(4-chlorophenyl)-4,5-dimethylocta-3,5,7-trienyl]-20-[(3Z)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol

C46H65ClO7 — CID 143020905

IUPAC(8S,15R)-8-[(3E,5E,7Z)-8-(4-chlorophenyl)-4,5-dimethylocta-3,5,7-trienyl]-20-[(3Z)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol
SMILESC=C/C=C\CCC1OC2CC[C@@]3(C)OC4C(O)CC5(C)O[C@@H](CC/C=C(C)/C(C)=C/C=C\c6ccc(Cl)cc6)C(C)CC5OC4CC3OC2CCC1(C)O
InChIInChI=1S/C46H65ClO7/c1-8-9-10-11-18-40-44(5,49)25-23-37-38(50-40)24-26-45(6)42(51-37)28-39-43(54-45)35(48)29-46(7)41(52-39)27-32(4)36(53-46)17-13-15-31(3)30(2)14-12-16-33-19-21-34(47)22-20-33/h8-10,12,14-16,19-22,32,35-43,48-49H,1,11,13,17-18,23-29H2,2-7H3/b10-9-,16-12-,30-14+,31-15+/t32?,35?,36-,37?,38?,39?,40?,41?,42?,43?,44?,45+,46?/m0/s1
InChIKeyUJTQYHXKGGHENZ-SVCKYKRRSA-N
MW765.47 g/mol
LogP9.64
Rot. Bonds10

About (8S,15R)-8-[(3E,5E,7Z)-8-(4-chlorophenyl)-4,5-dimethylocta-3,5,7-trienyl]-20-[(3Z)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol

(8S,15R)-8-[(3E,5E,7Z)-8-(4-chlorophenyl)-4,5-dimethylocta-3,5,7-trienyl]-20-[(3Z)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol (PubChem CID 143020905) has the molecular formula C46H65ClO7 and a molecular weight of 765.47 g/mol. Its IUPAC name is (8S,15R)-8-[(3E,5E,7Z)-8-(4-chlorophenyl)-4,5-dimethylocta-3,5,7-trienyl]-20-[(3Z)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol.

Molecular Properties

Compound Name(8S,15R)-8-[(3E,5E,7Z)-8-(4-chlorophenyl)-4,5-dimethylocta-3,5,7-trienyl]-20-[(3Z)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol
PubChem CID143020905
Molecular FormulaC46H65ClO7
Molecular Weight765.47 g/mol
Exact Mass764.44
IUPAC Name(8S,15R)-8-[(3E,5E,7Z)-8-(4-chlorophenyl)-4,5-dimethylocta-3,5,7-trienyl]-20-[(3Z)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol
SMILESC=C/C=C\CCC1OC2CC[C@@]3(C)OC4C(O)CC5(C)O[C@@H](CC/C=C(C)/C(C)=C/C=C\c6ccc(Cl)cc6)C(C)CC5OC4CC3OC2CCC1(C)O
InChIInChI=1S/C46H65ClO7/c1-8-9-10-11-18-40-44(5,49)25-23-37-38(50-40)24-26-45(6)42(51-37)28-39-43(54-45)35(48)29-46(7)41(52-39)27-32(4)36(53-46)17-13-15-31(3)30(2)14-12-16-33-19-21-34(47)22-20-33/h8-10,12,14-16,19-22,32,35-43,48-49H,1,11,13,17-18,23-29H2,2-7H3/b10-9-,16-12-,30-14+,31-15+/t32?,35?,36-,37?,38?,39?,40?,41?,42?,43?,44?,45+,46?/m0/s1
InChIKeyUJTQYHXKGGHENZ-SVCKYKRRSA-N
XLogP9.64
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.47
LogP ≤ 59.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (8S,15R)-8-[(3E,5E,7Z)-8-(4-chlorophenyl)-4,5-dimethylocta-3,5,7-trienyl]-20-[(3Z)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,15R)-8-[(3E,5E,7Z)-8-(4-chlorophenyl)-4,5-dimethylocta-3,5,7-trienyl]-20-[(3Z)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol?
The IUPAC name of (8S,15R)-8-[(3E,5E,7Z)-8-(4-chlorophenyl)-4,5-dimethylocta-3,5,7-trienyl]-20-[(3Z)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol (CID 143020905) is (8S,15R)-8-[(3E,5E,7Z)-8-(4-chlorophenyl)-4,5-dimethylocta-3,5,7-trienyl]-20-[(3Z)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol.
What is the SMILES notation for (8S,15R)-8-[(3E,5E,7Z)-8-(4-chlorophenyl)-4,5-dimethylocta-3,5,7-trienyl]-20-[(3Z)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol?
The canonical SMILES for (8S,15R)-8-[(3E,5E,7Z)-8-(4-chlorophenyl)-4,5-dimethylocta-3,5,7-trienyl]-20-[(3Z)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol is C=C/C=C\CCC1OC2CC[C@@]3(C)OC4C(O)CC5(C)O[C@@H](CC/C=C(C)/C(C)=C/C=C\c6ccc(Cl)cc6)C(C)CC5OC4CC3OC2CCC1(C)O.
What is the InChIKey of (8S,15R)-8-[(3E,5E,7Z)-8-(4-chlorophenyl)-4,5-dimethylocta-3,5,7-trienyl]-20-[(3Z)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol?
The InChIKey is UJTQYHXKGGHENZ-SVCKYKRRSA-N. The full InChI is InChI=1S/C46H65ClO7/c1-8-9-10-11-18-40-44(5,49)25-23-37-38(50-40)24-26-45(6)42(51-37)28-39-43(54-45)35(48)29-46(7)41(52-39)27-32(4)36(53-46)17-13-15-31(3)30(2)14-12-16-33-19-21-34(47)22-20-33/h8-10,12,14-16,19-22,32,35-43,48-49H,1,11,13,17-18,23-29H2,2-7H3/b10-9-,16-12-,30-14+,31-15+/t32?,35?,36-,37?,38?,39?,40?,41?,42?,43?,44?,45+,46?/m0/s1.
What are the key properties of (8S,15R)-8-[(3E,5E,7Z)-8-(4-chlorophenyl)-4,5-dimethylocta-3,5,7-trienyl]-20-[(3Z)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol?
(8S,15R)-8-[(3E,5E,7Z)-8-(4-chlorophenyl)-4,5-dimethylocta-3,5,7-trienyl]-20-[(3Z)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol has a molecular weight of 765.47 g/mol, XLogP of 9.64, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,15R)-8-[(3E,5E,7Z)-8-(4-chlorophenyl)-4,5-dimethylocta-3,5,7-trienyl]-20-[(3Z)-hexa-3,5-dienyl]-7,10,15,21-tetramethyl-4,9,14,19,25-pentaoxapentacyclo[13.10.0.03,13.05,10.018,24]pentacosane-12,21-diol is sourced from PubChem (CID 143020905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).