[(2R,4R,5S,6R)-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyl-6-propan-2-yloxan-4-yl] (E)-4-amino-4-oxobut-2-enoate

C40H63NO11 — CID 139589602

IUPAC[(2R,4R,5S,6R)-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyl-6-propan-2-yloxan-4-yl] (E)-4-amino-4-oxobut-2-enoate
SMILESCO/C1=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(OC)C[C@@H](OC(=O)/C=C/C(N)=O)[C@H](C)[C@@H](C(C)C)O2)OC1=O
InChIInChI=1S/C40H63NO11/c1-22(2)37-27(7)32(50-34(43)17-16-33(41)42)21-40(49-12,52-37)29(9)36(45)28(8)38-30(47-10)15-13-14-23(3)18-25(5)35(44)26(6)19-24(4)20-31(48-11)39(46)51-38/h13-17,19-20,22,25-30,32,35-38,44-45H,18,21H2,1-12H3,(H2,41,42)/b15-13+,17-16+,23-14+,24-19+,31-20-/t25-,26+,27-,28-,29-,30-,32+,35-,36+,37+,38+,40+/m0/s1
InChIKeyQALDSNALLKBQDG-WKYBDUKLSA-N
MW733.94 g/mol
LogP4.94
Rot. Bonds11

About [(2R,4R,5S,6R)-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyl-6-propan-2-yloxan-4-yl] (E)-4-amino-4-oxobut-2-enoate

[(2R,4R,5S,6R)-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyl-6-propan-2-yloxan-4-yl] (E)-4-amino-4-oxobut-2-enoate (PubChem CID 139589602) has the molecular formula C40H63NO11 and a molecular weight of 733.94 g/mol. Its IUPAC name is [(2R,4R,5S,6R)-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyl-6-propan-2-yloxan-4-yl] (E)-4-amino-4-oxobut-2-enoate.

Molecular Properties

Compound Name[(2R,4R,5S,6R)-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyl-6-propan-2-yloxan-4-yl] (E)-4-amino-4-oxobut-2-enoate
PubChem CID139589602
Molecular FormulaC40H63NO11
Molecular Weight733.94 g/mol
Exact Mass733.44
IUPAC Name[(2R,4R,5S,6R)-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyl-6-propan-2-yloxan-4-yl] (E)-4-amino-4-oxobut-2-enoate
SMILESCO/C1=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(OC)C[C@@H](OC(=O)/C=C/C(N)=O)[C@H](C)[C@@H](C(C)C)O2)OC1=O
InChIInChI=1S/C40H63NO11/c1-22(2)37-27(7)32(50-34(43)17-16-33(41)42)21-40(49-12,52-37)29(9)36(45)28(8)38-30(47-10)15-13-14-23(3)18-25(5)35(44)26(6)19-24(4)20-31(48-11)39(46)51-38/h13-17,19-20,22,25-30,32,35-38,44-45H,18,21H2,1-12H3,(H2,41,42)/b15-13+,17-16+,23-14+,24-19+,31-20-/t25-,26+,27-,28-,29-,30-,32+,35-,36+,37+,38+,40+/m0/s1
InChIKeyQALDSNALLKBQDG-WKYBDUKLSA-N
XLogP4.94
TPSA173.07 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.94
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2R,4R,5S,6R)-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyl-6-propan-2-yloxan-4-yl] (E)-4-amino-4-oxobut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5S,6R)-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyl-6-propan-2-yloxan-4-yl] (E)-4-amino-4-oxobut-2-enoate?
The IUPAC name of [(2R,4R,5S,6R)-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyl-6-propan-2-yloxan-4-yl] (E)-4-amino-4-oxobut-2-enoate (CID 139589602) is [(2R,4R,5S,6R)-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyl-6-propan-2-yloxan-4-yl] (E)-4-amino-4-oxobut-2-enoate.
What is the SMILES notation for [(2R,4R,5S,6R)-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyl-6-propan-2-yloxan-4-yl] (E)-4-amino-4-oxobut-2-enoate?
The canonical SMILES for [(2R,4R,5S,6R)-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyl-6-propan-2-yloxan-4-yl] (E)-4-amino-4-oxobut-2-enoate is CO/C1=C\C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(OC)C[C@@H](OC(=O)/C=C/C(N)=O)[C@H](C)[C@@H](C(C)C)O2)OC1=O.
What is the InChIKey of [(2R,4R,5S,6R)-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyl-6-propan-2-yloxan-4-yl] (E)-4-amino-4-oxobut-2-enoate?
The InChIKey is QALDSNALLKBQDG-WKYBDUKLSA-N. The full InChI is InChI=1S/C40H63NO11/c1-22(2)37-27(7)32(50-34(43)17-16-33(41)42)21-40(49-12,52-37)29(9)36(45)28(8)38-30(47-10)15-13-14-23(3)18-25(5)35(44)26(6)19-24(4)20-31(48-11)39(46)51-38/h13-17,19-20,22,25-30,32,35-38,44-45H,18,21H2,1-12H3,(H2,41,42)/b15-13+,17-16+,23-14+,24-19+,31-20-/t25-,26+,27-,28-,29-,30-,32+,35-,36+,37+,38+,40+/m0/s1.
What are the key properties of [(2R,4R,5S,6R)-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyl-6-propan-2-yloxan-4-yl] (E)-4-amino-4-oxobut-2-enoate?
[(2R,4R,5S,6R)-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyl-6-propan-2-yloxan-4-yl] (E)-4-amino-4-oxobut-2-enoate has a molecular weight of 733.94 g/mol, XLogP of 4.94, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5S,6R)-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-2-methoxy-5-methyl-6-propan-2-yloxan-4-yl] (E)-4-amino-4-oxobut-2-enoate is sourced from PubChem (CID 139589602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).