3,9-dimethoxy-4,8-dimethyl-5-oxo-10-[(5E,7E,13E,19E,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]undecanoic acid

C51H82O14 — CID 5470537

IUPAC3,9-dimethoxy-4,8-dimethyl-5-oxo-10-[(5E,7E,13E,19E,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]undecanoic acid
SMILESCOC1/C=C/C(C)C(C(C)C(OC)C(C)CCC(=O)C(C)C(CC(=O)O)OC)OC(=O)/C=C/C=C(\C)CC(OC)CC2=CC(=O)O[C@H](C2)C(C)C(OC)CC(OC)/C=C/C(C)C(OC)C1
InChIInChI=1S/C51H82O14/c1-31-16-15-17-48(55)65-51(37(7)50(63-14)33(3)20-23-42(52)35(5)45(62-13)30-47(53)54)34(4)19-22-39(57-8)28-43(60-11)32(2)18-21-40(58-9)29-44(61-12)36(6)46-26-38(27-49(56)64-46)25-41(24-31)59-10/h15-19,21-22,27,32-37,39-41,43-46,50-51H,20,23-26,28-30H2,1-14H3,(H,53,54)/b17-15+,21-18+,22-19+,31-16+/t32?,33?,34?,35?,36?,37?,39?,40?,41?,43?,44?,45?,46-,50?,51?/m1/s1
InChIKeyCAIRKKJGUSKGIC-GOFNFUOESA-N
MW919.20 g/mol
LogP8.07
Rot. Bonds17

About 3,9-dimethoxy-4,8-dimethyl-5-oxo-10-[(5E,7E,13E,19E,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]undecanoic acid

3,9-dimethoxy-4,8-dimethyl-5-oxo-10-[(5E,7E,13E,19E,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]undecanoic acid (PubChem CID 5470537) has the molecular formula C51H82O14 and a molecular weight of 919.20 g/mol. Its IUPAC name is 3,9-dimethoxy-4,8-dimethyl-5-oxo-10-[(5E,7E,13E,19E,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]undecanoic acid.

Molecular Properties

Compound Name3,9-dimethoxy-4,8-dimethyl-5-oxo-10-[(5E,7E,13E,19E,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]undecanoic acid
PubChem CID5470537
Molecular FormulaC51H82O14
Molecular Weight919.20 g/mol
Exact Mass918.57
IUPAC Name3,9-dimethoxy-4,8-dimethyl-5-oxo-10-[(5E,7E,13E,19E,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]undecanoic acid
SMILESCOC1/C=C/C(C)C(C(C)C(OC)C(C)CCC(=O)C(C)C(CC(=O)O)OC)OC(=O)/C=C/C=C(\C)CC(OC)CC2=CC(=O)O[C@H](C2)C(C)C(OC)CC(OC)/C=C/C(C)C(OC)C1
InChIInChI=1S/C51H82O14/c1-31-16-15-17-48(55)65-51(37(7)50(63-14)33(3)20-23-42(52)35(5)45(62-13)30-47(53)54)34(4)19-22-39(57-8)28-43(60-11)32(2)18-21-40(58-9)29-44(61-12)36(6)46-26-38(27-49(56)64-46)25-41(24-31)59-10/h15-19,21-22,27,32-37,39-41,43-46,50-51H,20,23-26,28-30H2,1-14H3,(H,53,54)/b17-15+,21-18+,22-19+,31-16+/t32?,33?,34?,35?,36?,37?,39?,40?,41?,43?,44?,45?,46-,50?,51?/m1/s1
InChIKeyCAIRKKJGUSKGIC-GOFNFUOESA-N
XLogP8.07
TPSA171.58 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.20
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3,9-dimethoxy-4,8-dimethyl-5-oxo-10-[(5E,7E,13E,19E,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]undecanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,9-dimethoxy-4,8-dimethyl-5-oxo-10-[(5E,7E,13E,19E,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]undecanoic acid?
The IUPAC name of 3,9-dimethoxy-4,8-dimethyl-5-oxo-10-[(5E,7E,13E,19E,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]undecanoic acid (CID 5470537) is 3,9-dimethoxy-4,8-dimethyl-5-oxo-10-[(5E,7E,13E,19E,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]undecanoic acid.
What is the SMILES notation for 3,9-dimethoxy-4,8-dimethyl-5-oxo-10-[(5E,7E,13E,19E,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]undecanoic acid?
The canonical SMILES for 3,9-dimethoxy-4,8-dimethyl-5-oxo-10-[(5E,7E,13E,19E,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]undecanoic acid is COC1/C=C/C(C)C(C(C)C(OC)C(C)CCC(=O)C(C)C(CC(=O)O)OC)OC(=O)/C=C/C=C(\C)CC(OC)CC2=CC(=O)O[C@H](C2)C(C)C(OC)CC(OC)/C=C/C(C)C(OC)C1.
What is the InChIKey of 3,9-dimethoxy-4,8-dimethyl-5-oxo-10-[(5E,7E,13E,19E,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]undecanoic acid?
The InChIKey is CAIRKKJGUSKGIC-GOFNFUOESA-N. The full InChI is InChI=1S/C51H82O14/c1-31-16-15-17-48(55)65-51(37(7)50(63-14)33(3)20-23-42(52)35(5)45(62-13)30-47(53)54)34(4)19-22-39(57-8)28-43(60-11)32(2)18-21-40(58-9)29-44(61-12)36(6)46-26-38(27-49(56)64-46)25-41(24-31)59-10/h15-19,21-22,27,32-37,39-41,43-46,50-51H,20,23-26,28-30H2,1-14H3,(H,53,54)/b17-15+,21-18+,22-19+,31-16+/t32?,33?,34?,35?,36?,37?,39?,40?,41?,43?,44?,45?,46-,50?,51?/m1/s1.
What are the key properties of 3,9-dimethoxy-4,8-dimethyl-5-oxo-10-[(5E,7E,13E,19E,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]undecanoic acid?
3,9-dimethoxy-4,8-dimethyl-5-oxo-10-[(5E,7E,13E,19E,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]undecanoic acid has a molecular weight of 919.20 g/mol, XLogP of 8.07, 17 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dimethoxy-4,8-dimethyl-5-oxo-10-[(5E,7E,13E,19E,25R)-3,15,17,21,23-pentamethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]undecanoic acid is sourced from PubChem (CID 5470537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).