N-[(E,4S,5R,9R,10R,11R)-11-[(3S,5E,7E,11S,12S,13E,15R,17R,18S,19E,21R,23R,24S,25S)-17-hydroxy-3,15,21,23-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

C53H85NO13 — CID 163080925

IUPACN-[(E,4S,5R,9R,10R,11R)-11-[(3S,5E,7E,11S,12S,13E,15R,17R,18S,19E,21R,23R,24S,25S)-17-hydroxy-3,15,21,23-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
SMILESCO[C@@H]1CC2=CC(=O)O[C@@H](C2)[C@@H](C)[C@H](OC)C[C@@H](OC)/C=C/[C@H](C)[C@H](O)C[C@@H](OC)/C=C/[C@H](C)[C@@H]([C@H](C)[C@H](OC)[C@H](C)CCC(=O)[C@H](C)[C@H](C/C=C/N(C)C=O)OC)OC(=O)/C=C/C=C(\C)C1
InChIInChI=1S/C53H85NO13/c1-34-17-15-19-50(58)67-53(40(7)52(65-14)36(3)22-25-45(56)38(5)47(63-12)18-16-26-54(8)33-55)37(4)21-24-42(60-9)31-46(57)35(2)20-23-43(61-10)32-48(64-13)39(6)49-29-41(30-51(59)66-49)28-44(27-34)62-11/h15-17,19-21,23-24,26,30,33,35-40,42-44,46-49,52-53,57H,18,22,25,27-29,31-32H2,1-14H3/b19-15+,23-20+,24-21+,26-16+,34-17+/t35-,36+,37-,38-,39-,40+,42-,43-,44-,46+,47-,48+,49-,52+,53-/m0/s1
InChIKeyUJNWMHQOLURZPA-FLBNLQDISA-N
MW944.26 g/mol
LogP7.94
Rot. Bonds18

About N-[(E,4S,5R,9R,10R,11R)-11-[(3S,5E,7E,11S,12S,13E,15R,17R,18S,19E,21R,23R,24S,25S)-17-hydroxy-3,15,21,23-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,4S,5R,9R,10R,11R)-11-[(3S,5E,7E,11S,12S,13E,15R,17R,18S,19E,21R,23R,24S,25S)-17-hydroxy-3,15,21,23-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 163080925) has the molecular formula C53H85NO13 and a molecular weight of 944.26 g/mol. Its IUPAC name is N-[(E,4S,5R,9R,10R,11R)-11-[(3S,5E,7E,11S,12S,13E,15R,17R,18S,19E,21R,23R,24S,25S)-17-hydroxy-3,15,21,23-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,4S,5R,9R,10R,11R)-11-[(3S,5E,7E,11S,12S,13E,15R,17R,18S,19E,21R,23R,24S,25S)-17-hydroxy-3,15,21,23-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 CID163080925
Molecular FormulaC53H85NO13
Molecular Weight944.26 g/mol
Exact Mass943.60
IUPAC NameN-[(E,4S,5R,9R,10R,11R)-11-[(3S,5E,7E,11S,12S,13E,15R,17R,18S,19E,21R,23R,24S,25S)-17-hydroxy-3,15,21,23-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
SMILESCO[C@@H]1CC2=CC(=O)O[C@@H](C2)[C@@H](C)[C@H](OC)C[C@@H](OC)/C=C/[C@H](C)[C@H](O)C[C@@H](OC)/C=C/[C@H](C)[C@@H]([C@H](C)[C@H](OC)[C@H](C)CCC(=O)[C@H](C)[C@H](C/C=C/N(C)C=O)OC)OC(=O)/C=C/C=C(\C)C1
InChIInChI=1S/C53H85NO13/c1-34-17-15-19-50(58)67-53(40(7)52(65-14)36(3)22-25-45(56)38(5)47(63-12)18-16-26-54(8)33-55)37(4)21-24-42(60-9)31-46(57)35(2)20-23-43(61-10)32-48(64-13)39(6)49-29-41(30-51(59)66-49)28-44(27-34)62-11/h15-17,19-21,23-24,26,30,33,35-40,42-44,46-49,52-53,57H,18,22,25,27-29,31-32H2,1-14H3/b19-15+,23-20+,24-21+,26-16+,34-17+/t35-,36+,37-,38-,39-,40+,42-,43-,44-,46+,47-,48+,49-,52+,53-/m0/s1
InChIKeyUJNWMHQOLURZPA-FLBNLQDISA-N
XLogP7.94
TPSA165.59 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500944.26
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[(E,4S,5R,9R,10R,11R)-11-[(3S,5E,7E,11S,12S,13E,15R,17R,18S,19E,21R,23R,24S,25S)-17-hydroxy-3,15,21,23-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,4S,5R,9R,10R,11R)-11-[(3S,5E,7E,11S,12S,13E,15R,17R,18S,19E,21R,23R,24S,25S)-17-hydroxy-3,15,21,23-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,4S,5R,9R,10R,11R)-11-[(3S,5E,7E,11S,12S,13E,15R,17R,18S,19E,21R,23R,24S,25S)-17-hydroxy-3,15,21,23-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 163080925) is N-[(E,4S,5R,9R,10R,11R)-11-[(3S,5E,7E,11S,12S,13E,15R,17R,18S,19E,21R,23R,24S,25S)-17-hydroxy-3,15,21,23-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,4S,5R,9R,10R,11R)-11-[(3S,5E,7E,11S,12S,13E,15R,17R,18S,19E,21R,23R,24S,25S)-17-hydroxy-3,15,21,23-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,4S,5R,9R,10R,11R)-11-[(3S,5E,7E,11S,12S,13E,15R,17R,18S,19E,21R,23R,24S,25S)-17-hydroxy-3,15,21,23-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 CO[C@@H]1CC2=CC(=O)O[C@@H](C2)[C@@H](C)[C@H](OC)C[C@@H](OC)/C=C/[C@H](C)[C@H](O)C[C@@H](OC)/C=C/[C@H](C)[C@@H]([C@H](C)[C@H](OC)[C@H](C)CCC(=O)[C@H](C)[C@H](C/C=C/N(C)C=O)OC)OC(=O)/C=C/C=C(\C)C1.
What is the InChIKey of N-[(E,4S,5R,9R,10R,11R)-11-[(3S,5E,7E,11S,12S,13E,15R,17R,18S,19E,21R,23R,24S,25S)-17-hydroxy-3,15,21,23-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 UJNWMHQOLURZPA-FLBNLQDISA-N. The full InChI is InChI=1S/C53H85NO13/c1-34-17-15-19-50(58)67-53(40(7)52(65-14)36(3)22-25-45(56)38(5)47(63-12)18-16-26-54(8)33-55)37(4)21-24-42(60-9)31-46(57)35(2)20-23-43(61-10)32-48(64-13)39(6)49-29-41(30-51(59)66-49)28-44(27-34)62-11/h15-17,19-21,23-24,26,30,33,35-40,42-44,46-49,52-53,57H,18,22,25,27-29,31-32H2,1-14H3/b19-15+,23-20+,24-21+,26-16+,34-17+/t35-,36+,37-,38-,39-,40+,42-,43-,44-,46+,47-,48+,49-,52+,53-/m0/s1.
What are the key properties of N-[(E,4S,5R,9R,10R,11R)-11-[(3S,5E,7E,11S,12S,13E,15R,17R,18S,19E,21R,23R,24S,25S)-17-hydroxy-3,15,21,23-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,4S,5R,9R,10R,11R)-11-[(3S,5E,7E,11S,12S,13E,15R,17R,18S,19E,21R,23R,24S,25S)-17-hydroxy-3,15,21,23-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 944.26 g/mol, XLogP of 7.94, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,4S,5R,9R,10R,11R)-11-[(3S,5E,7E,11S,12S,13E,15R,17R,18S,19E,21R,23R,24S,25S)-17-hydroxy-3,15,21,23-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 163080925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).