N-[(E)-4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(5E,7E,13E,19E,25S,29S)-15,17,29-trihydroxy-3,21,23-trimethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]dodec-1-enyl]-N-methylformamide

C52H83NO14 — CID 5468560

IUPACN-[(E)-4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(5E,7E,13E,19E,25S,29S)-15,17,29-trihydroxy-3,21,23-trimethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]dodec-1-enyl]-N-methylformamide
SMILESCOC1/C=C/C(C)C(O)CC(O)/C=C/C(C)C(C(C)C(OC)C(C)CCC(=O)C(C)C(C/C=C/N(C)C=O)OC)OC(=O)/C=C/C=C(\C)CC(OC)CC2=CC(=O)O[C@@H](C(C)C(OC)C1)[C@H]2O
InChIInChI=1S/C52H83NO14/c1-32-16-14-18-47(58)66-51(38(7)50(65-13)34(3)21-24-43(56)36(5)45(63-11)17-15-25-53(8)31-54)35(4)19-22-40(55)29-44(57)33(2)20-23-41(61-9)30-46(64-12)37(6)52-49(60)39(28-48(59)67-52)27-42(26-32)62-10/h14-16,18-20,22-23,25,28,31,33-38,40-42,44-46,49-52,55,57,60H,17,21,24,26-27,29-30H2,1-13H3/b18-14+,22-19+,23-20+,25-15+,32-16+/t33?,34?,35?,36?,37?,38?,40?,41?,42?,44?,45?,46?,49-,50?,51?,52-/m0/s1
InChIKeyAUGBUMLPEBEQNB-MPZVQNBPSA-N
MW946.23 g/mol
LogP6.25
Rot. Bonds17

About N-[(E)-4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(5E,7E,13E,19E,25S,29S)-15,17,29-trihydroxy-3,21,23-trimethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]dodec-1-enyl]-N-methylformamide

N-[(E)-4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(5E,7E,13E,19E,25S,29S)-15,17,29-trihydroxy-3,21,23-trimethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]dodec-1-enyl]-N-methylformamide (PubChem CID 5468560) has the molecular formula C52H83NO14 and a molecular weight of 946.23 g/mol. Its IUPAC name is N-[(E)-4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(5E,7E,13E,19E,25S,29S)-15,17,29-trihydroxy-3,21,23-trimethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]dodec-1-enyl]-N-methylformamide.

Molecular Properties

Compound NameN-[(E)-4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(5E,7E,13E,19E,25S,29S)-15,17,29-trihydroxy-3,21,23-trimethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]dodec-1-enyl]-N-methylformamide
PubChem CID5468560
Molecular FormulaC52H83NO14
Molecular Weight946.23 g/mol
Exact Mass945.58
IUPAC NameN-[(E)-4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(5E,7E,13E,19E,25S,29S)-15,17,29-trihydroxy-3,21,23-trimethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]dodec-1-enyl]-N-methylformamide
SMILESCOC1/C=C/C(C)C(O)CC(O)/C=C/C(C)C(C(C)C(OC)C(C)CCC(=O)C(C)C(C/C=C/N(C)C=O)OC)OC(=O)/C=C/C=C(\C)CC(OC)CC2=CC(=O)O[C@@H](C(C)C(OC)C1)[C@H]2O
InChIInChI=1S/C52H83NO14/c1-32-16-14-18-47(58)66-51(38(7)50(65-13)34(3)21-24-43(56)36(5)45(63-11)17-15-25-53(8)31-54)35(4)19-22-40(55)29-44(57)33(2)20-23-41(61-9)30-46(64-12)37(6)52-49(60)39(28-48(59)67-52)27-42(26-32)62-10/h14-16,18-20,22-23,25,28,31,33-38,40-42,44-46,49-52,55,57,60H,17,21,24,26-27,29-30H2,1-13H3/b18-14+,22-19+,23-20+,25-15+,32-16+/t33?,34?,35?,36?,37?,38?,40?,41?,42?,44?,45?,46?,49-,50?,51?,52-/m0/s1
InChIKeyAUGBUMLPEBEQNB-MPZVQNBPSA-N
XLogP6.25
TPSA196.82 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500946.23
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[(E)-4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(5E,7E,13E,19E,25S,29S)-15,17,29-trihydroxy-3,21,23-trimethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]dodec-1-enyl]-N-methylformamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(5E,7E,13E,19E,25S,29S)-15,17,29-trihydroxy-3,21,23-trimethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]dodec-1-enyl]-N-methylformamide?
The IUPAC name of N-[(E)-4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(5E,7E,13E,19E,25S,29S)-15,17,29-trihydroxy-3,21,23-trimethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]dodec-1-enyl]-N-methylformamide (CID 5468560) is N-[(E)-4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(5E,7E,13E,19E,25S,29S)-15,17,29-trihydroxy-3,21,23-trimethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]dodec-1-enyl]-N-methylformamide.
What is the SMILES notation for N-[(E)-4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(5E,7E,13E,19E,25S,29S)-15,17,29-trihydroxy-3,21,23-trimethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]dodec-1-enyl]-N-methylformamide?
The canonical SMILES for N-[(E)-4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(5E,7E,13E,19E,25S,29S)-15,17,29-trihydroxy-3,21,23-trimethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]dodec-1-enyl]-N-methylformamide is COC1/C=C/C(C)C(O)CC(O)/C=C/C(C)C(C(C)C(OC)C(C)CCC(=O)C(C)C(C/C=C/N(C)C=O)OC)OC(=O)/C=C/C=C(\C)CC(OC)CC2=CC(=O)O[C@@H](C(C)C(OC)C1)[C@H]2O.
What is the InChIKey of N-[(E)-4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(5E,7E,13E,19E,25S,29S)-15,17,29-trihydroxy-3,21,23-trimethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]dodec-1-enyl]-N-methylformamide?
The InChIKey is AUGBUMLPEBEQNB-MPZVQNBPSA-N. The full InChI is InChI=1S/C52H83NO14/c1-32-16-14-18-47(58)66-51(38(7)50(65-13)34(3)21-24-43(56)36(5)45(63-11)17-15-25-53(8)31-54)35(4)19-22-40(55)29-44(57)33(2)20-23-41(61-9)30-46(64-12)37(6)52-49(60)39(28-48(59)67-52)27-42(26-32)62-10/h14-16,18-20,22-23,25,28,31,33-38,40-42,44-46,49-52,55,57,60H,17,21,24,26-27,29-30H2,1-13H3/b18-14+,22-19+,23-20+,25-15+,32-16+/t33?,34?,35?,36?,37?,38?,40?,41?,42?,44?,45?,46?,49-,50?,51?,52-/m0/s1.
What are the key properties of N-[(E)-4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(5E,7E,13E,19E,25S,29S)-15,17,29-trihydroxy-3,21,23-trimethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]dodec-1-enyl]-N-methylformamide?
N-[(E)-4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(5E,7E,13E,19E,25S,29S)-15,17,29-trihydroxy-3,21,23-trimethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]dodec-1-enyl]-N-methylformamide has a molecular weight of 946.23 g/mol, XLogP of 6.25, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4,10-dimethoxy-5,9-dimethyl-6-oxo-11-[(5E,7E,13E,19E,25S,29S)-15,17,29-trihydroxy-3,21,23-trimethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]dodec-1-enyl]-N-methylformamide is sourced from PubChem (CID 5468560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).