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

C53H85NO14 — CID 5468562

IUPACN-[(E)-11-[(5E,7E,13E,19E,25S,29S)-15,29-dihydroxy-3,17,21,23-tetramethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide
SMILESCOC1/C=C/C(C)C(OC)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/C53H85NO14/c1-33-17-15-19-48(58)67-52(39(7)51(66-14)35(3)22-25-44(57)37(5)45(63-11)18-16-26-54(8)32-55)36(4)20-23-41(56)30-46(64-12)34(2)21-24-42(61-9)31-47(65-13)38(6)53-50(60)40(29-49(59)68-53)28-43(27-33)62-10/h15-17,19-21,23-24,26,29,32,34-39,41-43,45-47,50-53,56,60H,18,22,25,27-28,30-31H2,1-14H3/b19-15+,23-20+,24-21+,26-16+,33-17+/t34?,35?,36?,37?,38?,39?,41?,42?,43?,45?,46?,47?,50-,51?,52?,53-/m0/s1
InChIKeyFFZDKDJAMUULRL-NRMZHEQMSA-N
MW960.26 g/mol
LogP6.91
Rot. Bonds18

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

N-[(E)-11-[(5E,7E,13E,19E,25S,29S)-15,29-dihydroxy-3,17,21,23-tetramethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide (PubChem CID 5468562) has the molecular formula C53H85NO14 and a molecular weight of 960.26 g/mol. Its IUPAC name is N-[(E)-11-[(5E,7E,13E,19E,25S,29S)-15,29-dihydroxy-3,17,21,23-tetramethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide.

Molecular Properties

Compound NameN-[(E)-11-[(5E,7E,13E,19E,25S,29S)-15,29-dihydroxy-3,17,21,23-tetramethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide
PubChem CID5468562
Molecular FormulaC53H85NO14
Molecular Weight960.26 g/mol
Exact Mass959.60
IUPAC NameN-[(E)-11-[(5E,7E,13E,19E,25S,29S)-15,29-dihydroxy-3,17,21,23-tetramethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide
SMILESCOC1/C=C/C(C)C(OC)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/C53H85NO14/c1-33-17-15-19-48(58)67-52(39(7)51(66-14)35(3)22-25-44(57)37(5)45(63-11)18-16-26-54(8)32-55)36(4)20-23-41(56)30-46(64-12)34(2)21-24-42(61-9)31-47(65-13)38(6)53-50(60)40(29-49(59)68-53)28-43(27-33)62-10/h15-17,19-21,23-24,26,29,32,34-39,41-43,45-47,50-53,56,60H,18,22,25,27-28,30-31H2,1-14H3/b19-15+,23-20+,24-21+,26-16+,33-17+/t34?,35?,36?,37?,38?,39?,41?,42?,43?,45?,46?,47?,50-,51?,52?,53-/m0/s1
InChIKeyFFZDKDJAMUULRL-NRMZHEQMSA-N
XLogP6.91
TPSA185.82 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500960.26
LogP ≤ 56.91
H-Bond Donors ≤ 52
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)-11-[(5E,7E,13E,19E,25S,29S)-15,29-dihydroxy-3,17,21,23-tetramethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-11-[(5E,7E,13E,19E,25S,29S)-15,29-dihydroxy-3,17,21,23-tetramethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide?
The IUPAC name of N-[(E)-11-[(5E,7E,13E,19E,25S,29S)-15,29-dihydroxy-3,17,21,23-tetramethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide (CID 5468562) is N-[(E)-11-[(5E,7E,13E,19E,25S,29S)-15,29-dihydroxy-3,17,21,23-tetramethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide.
What is the SMILES notation for N-[(E)-11-[(5E,7E,13E,19E,25S,29S)-15,29-dihydroxy-3,17,21,23-tetramethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide?
The canonical SMILES for N-[(E)-11-[(5E,7E,13E,19E,25S,29S)-15,29-dihydroxy-3,17,21,23-tetramethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide is COC1/C=C/C(C)C(OC)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)-11-[(5E,7E,13E,19E,25S,29S)-15,29-dihydroxy-3,17,21,23-tetramethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide?
The InChIKey is FFZDKDJAMUULRL-NRMZHEQMSA-N. The full InChI is InChI=1S/C53H85NO14/c1-33-17-15-19-48(58)67-52(39(7)51(66-14)35(3)22-25-44(57)37(5)45(63-11)18-16-26-54(8)32-55)36(4)20-23-41(56)30-46(64-12)34(2)21-24-42(61-9)31-47(65-13)38(6)53-50(60)40(29-49(59)68-53)28-43(27-33)62-10/h15-17,19-21,23-24,26,29,32,34-39,41-43,45-47,50-53,56,60H,18,22,25,27-28,30-31H2,1-14H3/b19-15+,23-20+,24-21+,26-16+,33-17+/t34?,35?,36?,37?,38?,39?,41?,42?,43?,45?,46?,47?,50-,51?,52?,53-/m0/s1.
What are the key properties of N-[(E)-11-[(5E,7E,13E,19E,25S,29S)-15,29-dihydroxy-3,17,21,23-tetramethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide?
N-[(E)-11-[(5E,7E,13E,19E,25S,29S)-15,29-dihydroxy-3,17,21,23-tetramethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide has a molecular weight of 960.26 g/mol, XLogP of 6.91, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-11-[(5E,7E,13E,19E,25S,29S)-15,29-dihydroxy-3,17,21,23-tetramethoxy-5,12,18,24-tetramethyl-9,27-dioxo-10,26-dioxabicyclo[23.3.1]nonacosa-1(28),5,7,13,19-pentaen-11-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxododec-1-enyl]-N-methylformamide is sourced from PubChem (CID 5468562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).