(1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one

C122H174N2O24 — CID 159295633

IUPAC(1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
SMILESC=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C/C(=O)N[C@H](C/C=C/[C@@H]3CC(C)=CCO3)C[C@@H]3O[C@H]3[C@@H](O)C1)O2.C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C/C(=O)N[C@H]([C@H](/C=C/[C@@H]3CC(C)=CCO3)OC)C[C@@H]3O[C@H]3[C@@H](O)C1)O2.C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C/C(=O)O[C@H](C/C=C/[C@@H]3CC(C)=CCO3)C[C@@H]3O[C@H]3[C@@H](O)C1)O2.C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C/C(=O)O[C@H]([C@H](/C=C/[C@@H]3CC(C)=CCO3)OC)C[C@@H]3O[C@H]3[C@@H](O)C1)O2
InChIInChI=1S/C31H45NO6.C31H44O7.C30H43NO5.C30H42O6/c1-20-13-14-36-24(16-20)11-12-28(35-4)26-19-29-31(38-29)27(33)18-22(3)15-21(2)17-25-9-5-7-23(37-25)8-6-10-30(34)32-26;1-20-13-14-35-24(16-20)11-12-27(34-4)28-19-29-31(38-29)26(32)18-22(3)15-21(2)17-25-9-5-7-23(36-25)8-6-10-30(33)37-28;1-20-13-14-34-25(16-20)10-4-7-23-19-28-30(36-28)27(32)18-22(3)15-21(2)17-26-11-5-8-24(35-26)9-6-12-29(33)31-23;1-20-13-14-33-24(16-20)9-5-11-26-19-28-30(36-28)27(31)18-22(3)15-21(2)17-25-10-4-7-23(34-25)8-6-12-29(32)35-26/h5-7,10-13,21,23-29,31,33H,3,8-9,14-19H2,1-2,4H3,(H,32,34);5-7,10-13,21,23-29,31-32H,3,8-9,14-19H2,1-2,4H3;4-6,8,10,12-13,21,23-28,30,32H,3,7,9,11,14-19H2,1-2H3,(H,31,33);4-7,9,12-13,21,23-28,30-31H,3,8,10-11,14-19H2,1-2H3/b2*10-6+,12-11+;10-4+,12-6+;9-5+,12-6+/t2*21-,23-,24+,25-,26-,27-,28-,29-,31-;21-,23+,24-,25+,26-,27-,28-,30-;21-,23-,24+,25-,26+,27-,28-,30-/m0000/s1
InChIKeyLARIRMJZHKLMHI-MQMZULTLSA-N
MW2052.72 g/mol
LogP18.93
Rot. Bonds14

About (1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one

(1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one (PubChem CID 159295633) has the molecular formula C122H174N2O24 and a molecular weight of 2052.72 g/mol. Its IUPAC name is (1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one.

Molecular Properties

Compound Name(1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
PubChem CID159295633
Molecular FormulaC122H174N2O24
Molecular Weight2052.72 g/mol
Exact Mass2051.25
IUPAC Name(1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
SMILESC=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C/C(=O)N[C@H](C/C=C/[C@@H]3CC(C)=CCO3)C[C@@H]3O[C@H]3[C@@H](O)C1)O2.C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C/C(=O)N[C@H]([C@H](/C=C/[C@@H]3CC(C)=CCO3)OC)C[C@@H]3O[C@H]3[C@@H](O)C1)O2.C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C/C(=O)O[C@H](C/C=C/[C@@H]3CC(C)=CCO3)C[C@@H]3O[C@H]3[C@@H](O)C1)O2.C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C/C(=O)O[C@H]([C@H](/C=C/[C@@H]3CC(C)=CCO3)OC)C[C@@H]3O[C@H]3[C@@H](O)C1)O2
InChIInChI=1S/C31H45NO6.C31H44O7.C30H43NO5.C30H42O6/c1-20-13-14-36-24(16-20)11-12-28(35-4)26-19-29-31(38-29)27(33)18-22(3)15-21(2)17-25-9-5-7-23(37-25)8-6-10-30(34)32-26;1-20-13-14-35-24(16-20)11-12-27(34-4)28-19-29-31(38-29)26(32)18-22(3)15-21(2)17-25-9-5-7-23(36-25)8-6-10-30(33)37-28;1-20-13-14-34-25(16-20)10-4-7-23-19-28-30(36-28)27(32)18-22(3)15-21(2)17-26-11-5-8-24(35-26)9-6-12-29(33)31-23;1-20-13-14-33-24(16-20)9-5-11-26-19-28-30(36-28)27(31)18-22(3)15-21(2)17-25-10-4-7-23(34-25)8-6-12-29(32)35-26/h5-7,10-13,21,23-29,31,33H,3,8-9,14-19H2,1-2,4H3,(H,32,34);5-7,10-13,21,23-29,31-32H,3,8-9,14-19H2,1-2,4H3;4-6,8,10,12-13,21,23-28,30,32H,3,7,9,11,14-19H2,1-2H3,(H,31,33);4-7,9,12-13,21,23-28,30-31H,3,8,10-11,14-19H2,1-2H3/b2*10-6+,12-11+;10-4+,12-6+;9-5+,12-6+/t2*21-,23-,24+,25-,26-,27-,28-,29-,31-;21-,23+,24-,25+,26-,27-,28-,30-;21-,23-,24+,25-,26+,27-,28-,30-/m0000/s1
InChIKeyLARIRMJZHKLMHI-MQMZULTLSA-N
XLogP18.93
TPSA334.14 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds14
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002052.72
LogP ≤ 518.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze (1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7R)-4-hydroxy-7-(2-hydroxy-2-methylpropyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 168280717
[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7R)-4-hydroxy-7-(2-hydroxyethyl)-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 168284573
[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7R)-4-hydroxy-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 168294878
N-[(2R,3R,4R,5R,6R)-2-[[(10E,12E,18E,20E)-15-[3,5-dihydroxy-7-[(2R,5S,6R)-5-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,6-dimethylnonan-2-yl]-29-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7,9,23,25,31,32,33-octahydroxy-2,6,28-trimethyl-17-oxo-16,35-dioxabicyclo[29.3.1]pentatriaconta-10,12,18,20-tetraen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 71461993
Jbir-139
CID 139587050
Ibomycin
CID 139590152
N-[(2S,3R,4R,5S,6R)-2-[[(3R,6S,8R,10E,17S,18E,20E,22S,24R,26R,29R)-16-[(2S,3S,4R,5R,6R)-7-[(2R,5R,6R)-5-[(2S,5R,6R)-5-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-4,6-dimethylnonan-2-yl]-1,6,8,22,24,26,32,33-octahydroxy-2-[(2S,4R,5S,6R)-5-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,17,29-trimethyl-14-oxo-15,34-dioxabicyclo[28.3.1]tetratriaconta-10,12,18,20-tetraen-28-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 169491764
N-[(2S,3R,4R,5S,6R)-2-[[(3R,6S,8R,17S,22S,24R,26R,29R)-16-[(2S,3S,4R,5R,6R)-7-[(2R,5R,6R)-5-[(2S,5R,6R)-5-[(2S,4S,5S,6S)-4-amino-5-hydroxy-4,6-dimethyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-4,6-dimethylnonan-2-yl]-1,6,8,22,24,26,32,33-octahydroxy-2-[(2S,4R,5S,6R)-5-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-3,17,29-trimethyl-14-oxo-15,34-dioxabicyclo[28.3.1]tetratriaconta-10,12,18,20-tetraen-28-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 172014320
N-[(2R,3R,4R,5R,6R)-2-[[(10Z,12Z,20Z)-15-[3,5-dihydroxy-7-[(2R,5S,6R)-5-[(2S,5S,6R)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-4,6-dimethylnonan-2-yl]-29-[(2R,3R,4S,5R,6R)-4-[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7,9,23,25,31,32,33-octahydroxy-2,6,28-trimethyl-17-oxo-16,35-dioxabicyclo[29.3.1]pentatriaconta-10,12,18,20-tetraen-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 172020870
(1R,3S,7S,8S,10R,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 10230079
[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7R)-4-hydroxy-7-(hydroxymethyl)-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 25025625
[(Z,2S)-5-[[(2R,3R,5S,6S)-6-[(2E,4E)-5-[(3R,4R,5R,7S)-4-hydroxy-7-(hydroxymethyl)-7-methyl-1,6-dioxaspiro[2.5]octan-5-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
CID 25025626

Frequently Asked Questions

What is the IUPAC name of (1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
The IUPAC name of (1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one (CID 159295633) is (1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one.
What is the SMILES notation for (1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
The canonical SMILES for (1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one is C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C/C(=O)N[C@H](C/C=C/[C@@H]3CC(C)=CCO3)C[C@@H]3O[C@H]3[C@@H](O)C1)O2.C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C/C(=O)N[C@H]([C@H](/C=C/[C@@H]3CC(C)=CCO3)OC)C[C@@H]3O[C@H]3[C@@H](O)C1)O2.C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C/C(=O)O[C@H](C/C=C/[C@@H]3CC(C)=CCO3)C[C@@H]3O[C@H]3[C@@H](O)C1)O2.C=C1C[C@H](C)C[C@@H]2CC=C[C@@H](C/C=C/C(=O)O[C@H]([C@H](/C=C/[C@@H]3CC(C)=CCO3)OC)C[C@@H]3O[C@H]3[C@@H](O)C1)O2.
What is the InChIKey of (1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
The InChIKey is LARIRMJZHKLMHI-MQMZULTLSA-N. The full InChI is InChI=1S/C31H45NO6.C31H44O7.C30H43NO5.C30H42O6/c1-20-13-14-36-24(16-20)11-12-28(35-4)26-19-29-31(38-29)27(33)18-22(3)15-21(2)17-25-9-5-7-23(37-25)8-6-10-30(34)32-26;1-20-13-14-35-24(16-20)11-12-27(34-4)28-19-29-31(38-29)26(32)18-22(3)15-21(2)17-25-9-5-7-23(36-25)8-6-10-30(33)37-28;1-20-13-14-34-25(16-20)10-4-7-23-19-28-30(36-28)27(32)18-22(3)15-21(2)17-26-11-5-8-24(35-26)9-6-12-29(33)31-23;1-20-13-14-33-24(16-20)9-5-11-26-19-28-30(36-28)27(31)18-22(3)15-21(2)17-25-10-4-7-23(34-25)8-6-12-29(32)35-26/h5-7,10-13,21,23-29,31,33H,3,8-9,14-19H2,1-2,4H3,(H,32,34);5-7,10-13,21,23-29,31-32H,3,8-9,14-19H2,1-2,4H3;4-6,8,10,12-13,21,23-28,30,32H,3,7,9,11,14-19H2,1-2H3,(H,31,33);4-7,9,12-13,21,23-28,30-31H,3,8,10-11,14-19H2,1-2H3/b2*10-6+,12-11+;10-4+,12-6+;9-5+,12-6+/t2*21-,23-,24+,25-,26-,27-,28-,29-,31-;21-,23+,24-,25+,26-,27-,28-,30-;21-,23-,24+,25-,26+,27-,28-,30-/m0000/s1.
What are the key properties of (1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one?
(1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one has a molecular weight of 2052.72 g/mol, XLogP of 18.93, 14 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-9,22-dioxa-13-azatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one;(1R,3S,7S,8S,10S,12R,15Z,18R)-7-hydroxy-3-methyl-12-[(E)-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one is sourced from PubChem (CID 159295633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).