4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(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]dodecanoic acid

C52H84O14 — CID 10373633

IUPAC4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(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]dodecanoic acid
SMILESCOC1/C=C/C(C)C(C(C)C(OC)C(C)CCC(=O)C(C)C(CCC(=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/C52H84O14/c1-32-16-15-17-49(56)66-52(38(7)51(64-14)34(3)20-23-43(53)36(5)44(61-11)24-25-48(54)55)35(4)19-22-40(58-8)30-45(62-12)33(2)18-21-41(59-9)31-46(63-13)37(6)47-28-39(29-50(57)65-47)27-42(26-32)60-10/h15-19,21-22,29,33-38,40-42,44-47,51-52H,20,23-28,30-31H2,1-14H3,(H,54,55)/b17-15+,21-18+,22-19+,32-16+/t33?,34?,35?,36?,37?,38?,40?,41?,42?,44?,45?,46?,47-,51?,52?/m1/s1
InChIKeyQTLSHCJDXCYLJK-ROTLVGFLSA-N
MW933.23 g/mol
LogP8.46
Rot. Bonds18

About 4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(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]dodecanoic acid

4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(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]dodecanoic acid (PubChem CID 10373633) has the molecular formula C52H84O14 and a molecular weight of 933.23 g/mol. Its IUPAC name is 4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(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]dodecanoic acid.

Molecular Properties

Compound Name4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(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]dodecanoic acid
PubChem CID10373633
Molecular FormulaC52H84O14
Molecular Weight933.23 g/mol
Exact Mass932.59
IUPAC Name4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(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]dodecanoic acid
SMILESCOC1/C=C/C(C)C(C(C)C(OC)C(C)CCC(=O)C(C)C(CCC(=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/C52H84O14/c1-32-16-15-17-49(56)66-52(38(7)51(64-14)34(3)20-23-43(53)36(5)44(61-11)24-25-48(54)55)35(4)19-22-40(58-8)30-45(62-12)33(2)18-21-41(59-9)31-46(63-13)37(6)47-28-39(29-50(57)65-47)27-42(26-32)60-10/h15-19,21-22,29,33-38,40-42,44-47,51-52H,20,23-28,30-31H2,1-14H3,(H,54,55)/b17-15+,21-18+,22-19+,32-16+/t33?,34?,35?,36?,37?,38?,40?,41?,42?,44?,45?,46?,47-,51?,52?/m1/s1
InChIKeyQTLSHCJDXCYLJK-ROTLVGFLSA-N
XLogP8.46
TPSA171.58 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.23
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(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]dodecanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(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]dodecanoic acid?
The IUPAC name of 4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(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]dodecanoic acid (CID 10373633) is 4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(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]dodecanoic acid.
What is the SMILES notation for 4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(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]dodecanoic acid?
The canonical SMILES for 4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(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]dodecanoic acid is COC1/C=C/C(C)C(C(C)C(OC)C(C)CCC(=O)C(C)C(CCC(=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 4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(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]dodecanoic acid?
The InChIKey is QTLSHCJDXCYLJK-ROTLVGFLSA-N. The full InChI is InChI=1S/C52H84O14/c1-32-16-15-17-49(56)66-52(38(7)51(64-14)34(3)20-23-43(53)36(5)44(61-11)24-25-48(54)55)35(4)19-22-40(58-8)30-45(62-12)33(2)18-21-41(59-9)31-46(63-13)37(6)47-28-39(29-50(57)65-47)27-42(26-32)60-10/h15-19,21-22,29,33-38,40-42,44-47,51-52H,20,23-28,30-31H2,1-14H3,(H,54,55)/b17-15+,21-18+,22-19+,32-16+/t33?,34?,35?,36?,37?,38?,40?,41?,42?,44?,45?,46?,47-,51?,52?/m1/s1.
What are the key properties of 4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(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]dodecanoic acid?
4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(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]dodecanoic acid has a molecular weight of 933.23 g/mol, XLogP of 8.46, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(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]dodecanoic acid is sourced from PubChem (CID 10373633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).