[(2E)-2-(dimethylhydrazinylidene)-2-[(1S,2S,4R,8R,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]ethyl] acetate;[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-(3-methylphenyl)imino-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] acetate;methane;3-methylaniline

C69H96N6O10 — CID 172945030

IUPAC[(2E)-2-(dimethylhydrazinylidene)-2-[(1S,2S,4R,8R,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]ethyl] acetate;[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-(3-methylphenyl)imino-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] acetate;methane;3-methylaniline
SMILESC.C.C.CC(=O)OC/C(=N/N(C)C)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C.CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=C/C(=N/c5cccc(C)c5)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C.Cc1cccc(N)c1
InChIInChI=1S/C32H38N2O5.C27H37N3O5.C7H9N.3CH4/c1-18-7-6-8-22(13-18)33-23-11-12-30(4)21(14-23)9-10-24-25-15-28-32(34-19(2)39-28,27(37)17-38-20(3)35)31(25,5)16-26(36)29(24)30;1-15-28-27(22(29-30(5)6)14-34-16(2)31)23(35-15)12-20-19-8-7-17-11-18(32)9-10-25(17,3)24(19)21(33)13-26(20,27)4;1-6-3-2-4-7(8)5-6;;;/h6-8,11-14,24-26,28-29,36H,9-10,15-17H2,1-5H3;9-11,19-21,23-24,33H,7-8,12-14H2,1-6H3;2-5H,8H2,1H3;3*1H4/b33-23+;29-22-;;;;/t24-,25-,26-,28+,29+,30-,31-,32+;19-,20-,21-,23+,24+,25-,26-,27+;;;;/m00..../s1
InChIKeyGVMRQJVQLRHPFD-VAFJGDLISA-N
MW1169.56 g/mol
LogP11.47
Rot. Bonds8

About [(2E)-2-(dimethylhydrazinylidene)-2-[(1S,2S,4R,8R,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]ethyl] acetate;[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-(3-methylphenyl)imino-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] acetate;methane;3-methylaniline

[(2E)-2-(dimethylhydrazinylidene)-2-[(1S,2S,4R,8R,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]ethyl] acetate;[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-(3-methylphenyl)imino-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] acetate;methane;3-methylaniline (PubChem CID 172945030) has the molecular formula C69H96N6O10 and a molecular weight of 1169.56 g/mol. Its IUPAC name is [(2E)-2-(dimethylhydrazinylidene)-2-[(1S,2S,4R,8R,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]ethyl] acetate;[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-(3-methylphenyl)imino-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] acetate;methane;3-methylaniline.

Molecular Properties

Compound Name[(2E)-2-(dimethylhydrazinylidene)-2-[(1S,2S,4R,8R,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]ethyl] acetate;[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-(3-methylphenyl)imino-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] acetate;methane;3-methylaniline
PubChem CID172945030
Molecular FormulaC69H96N6O10
Molecular Weight1169.56 g/mol
Exact Mass1168.72
IUPAC Name[(2E)-2-(dimethylhydrazinylidene)-2-[(1S,2S,4R,8R,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]ethyl] acetate;[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-(3-methylphenyl)imino-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] acetate;methane;3-methylaniline
SMILESC.C.C.CC(=O)OC/C(=N/N(C)C)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C.CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=C/C(=N/c5cccc(C)c5)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C.Cc1cccc(N)c1
InChIInChI=1S/C32H38N2O5.C27H37N3O5.C7H9N.3CH4/c1-18-7-6-8-22(13-18)33-23-11-12-30(4)21(14-23)9-10-24-25-15-28-32(34-19(2)39-28,27(37)17-38-20(3)35)31(25,5)16-26(36)29(24)30;1-15-28-27(22(29-30(5)6)14-34-16(2)31)23(35-15)12-20-19-8-7-17-11-18(32)9-10-25(17,3)24(19)21(33)13-26(20,27)4;1-6-3-2-4-7(8)5-6;;;/h6-8,11-14,24-26,28-29,36H,9-10,15-17H2,1-5H3;9-11,19-21,23-24,33H,7-8,12-14H2,1-6H3;2-5H,8H2,1H3;3*1H4/b33-23+;29-22-;;;;/t24-,25-,26-,28+,29+,30-,31-,32+;19-,20-,21-,23+,24+,25-,26-,27+;;;;/m00..../s1
InChIKeyGVMRQJVQLRHPFD-VAFJGDLISA-N
XLogP11.47
TPSA224.36 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001169.56
LogP ≤ 511.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2E)-2-(dimethylhydrazinylidene)-2-[(1S,2S,4R,8R,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]ethyl] acetate;[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-(3-methylphenyl)imino-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] acetate;methane;3-methylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2E)-2-(dimethylhydrazinylidene)-2-[(1S,2S,4R,8R,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]ethyl] acetate;[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-(3-methylphenyl)imino-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] acetate;methane;3-methylaniline?
The IUPAC name of [(2E)-2-(dimethylhydrazinylidene)-2-[(1S,2S,4R,8R,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]ethyl] acetate;[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-(3-methylphenyl)imino-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] acetate;methane;3-methylaniline (CID 172945030) is [(2E)-2-(dimethylhydrazinylidene)-2-[(1S,2S,4R,8R,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]ethyl] acetate;[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-(3-methylphenyl)imino-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] acetate;methane;3-methylaniline.
What is the SMILES notation for [(2E)-2-(dimethylhydrazinylidene)-2-[(1S,2S,4R,8R,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]ethyl] acetate;[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-(3-methylphenyl)imino-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] acetate;methane;3-methylaniline?
The canonical SMILES for [(2E)-2-(dimethylhydrazinylidene)-2-[(1S,2S,4R,8R,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]ethyl] acetate;[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-(3-methylphenyl)imino-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] acetate;methane;3-methylaniline is C.C.C.CC(=O)OC/C(=N/N(C)C)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C.CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=C/C(=N/c5cccc(C)c5)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C.Cc1cccc(N)c1.
What is the InChIKey of [(2E)-2-(dimethylhydrazinylidene)-2-[(1S,2S,4R,8R,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]ethyl] acetate;[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-(3-methylphenyl)imino-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] acetate;methane;3-methylaniline?
The InChIKey is GVMRQJVQLRHPFD-VAFJGDLISA-N. The full InChI is InChI=1S/C32H38N2O5.C27H37N3O5.C7H9N.3CH4/c1-18-7-6-8-22(13-18)33-23-11-12-30(4)21(14-23)9-10-24-25-15-28-32(34-19(2)39-28,27(37)17-38-20(3)35)31(25,5)16-26(36)29(24)30;1-15-28-27(22(29-30(5)6)14-34-16(2)31)23(35-15)12-20-19-8-7-17-11-18(32)9-10-25(17,3)24(19)21(33)13-26(20,27)4;1-6-3-2-4-7(8)5-6;;;/h6-8,11-14,24-26,28-29,36H,9-10,15-17H2,1-5H3;9-11,19-21,23-24,33H,7-8,12-14H2,1-6H3;2-5H,8H2,1H3;3*1H4/b33-23+;29-22-;;;;/t24-,25-,26-,28+,29+,30-,31-,32+;19-,20-,21-,23+,24+,25-,26-,27+;;;;/m00..../s1.
What are the key properties of [(2E)-2-(dimethylhydrazinylidene)-2-[(1S,2S,4R,8R,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]ethyl] acetate;[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-(3-methylphenyl)imino-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] acetate;methane;3-methylaniline?
[(2E)-2-(dimethylhydrazinylidene)-2-[(1S,2S,4R,8R,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]ethyl] acetate;[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-(3-methylphenyl)imino-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] acetate;methane;3-methylaniline has a molecular weight of 1169.56 g/mol, XLogP of 11.47, 8 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-(dimethylhydrazinylidene)-2-[(1S,2S,4R,8R,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-oxo-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]ethyl] acetate;[2-[(1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-6,9,13-trimethyl-16-(3-methylphenyl)imino-5-oxa-7-azapentacyclo[10.8.0.02,9.04,8.013,18]icosa-6,14,17-trien-8-yl]-2-oxoethyl] acetate;methane;3-methylaniline is sourced from PubChem (CID 172945030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).