(4aS,5R,6R,8aS,9S)-9-(dimethylamino)-4a,6-dihydroxy-5-methyl-3-phenylmethoxy-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;[5-[(dimethylamino)methyl]-3-phenylmethoxy-1,2-oxazol-4-yl]-[(1R,2R,3R,6S)-2,3-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methanone;(1S,2R,9S,12R,13R)-9-hydroxy-12,13-dimethyl-2-(methylaminomethyl)-6-phenylmethoxy-4-oxa-5-azatricyclo[7.2.2.03,7]trideca-3(7),5,10-trien-8-one;methane

C66H80N6O13 — CID 157063906

IUPAC(4aS,5R,6R,8aS,9S)-9-(dimethylamino)-4a,6-dihydroxy-5-methyl-3-phenylmethoxy-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;[5-[(dimethylamino)methyl]-3-phenylmethoxy-1,2-oxazol-4-yl]-[(1R,2R,3R,6S)-2,3-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methanone;(1S,2R,9S,12R,13R)-9-hydroxy-12,13-dimethyl-2-(methylaminomethyl)-6-phenylmethoxy-4-oxa-5-azatricyclo[7.2.2.03,7]trideca-3(7),5,10-trien-8-one;methane
SMILESC.CNC[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@]2(O)C=C[C@H]1[C@@H](C)[C@H]2C.C[C@@H]1C=C[C@@H]2O[C@]2(C(=O)c2c(OCc3ccccc3)noc2CN(C)C)[C@@H]1C.C[C@@H]1[C@H](O)C=C[C@H]2[C@H](N(C)C)c3onc(OCc4ccccc4)c3C(=O)[C@@]12O
InChIInChI=1S/2C22H26N2O4.C21H24N2O5.CH4/c1-14-10-11-18-22(27-18,15(14)2)20(25)19-17(12-24(3)4)28-23-21(19)26-13-16-8-6-5-7-9-16;1-13-14(2)22(26)10-9-16(13)17(11-23-3)19-18(20(22)25)21(24-28-19)27-12-15-7-5-4-6-8-15;1-12-15(24)10-9-14-17(23(2)3)18-16(19(25)21(12,14)26)20(22-28-18)27-11-13-7-5-4-6-8-13;/h5-11,14-15,18H,12-13H2,1-4H3;4-10,13-14,16-17,23,26H,11-12H2,1-3H3;4-10,12,14-15,17,24,26H,11H2,1-3H3;1H4/t14-,15-,18+,22-;13-,14+,16-,17-,22-;12-,14+,15-,17+,21-;/m101./s1
InChIKeyABQLVJGIOMELAI-HNGPTMLFSA-N
MW1165.39 g/mol
LogP9.02
Rot. Bonds16

About (4aS,5R,6R,8aS,9S)-9-(dimethylamino)-4a,6-dihydroxy-5-methyl-3-phenylmethoxy-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;[5-[(dimethylamino)methyl]-3-phenylmethoxy-1,2-oxazol-4-yl]-[(1R,2R,3R,6S)-2,3-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methanone;(1S,2R,9S,12R,13R)-9-hydroxy-12,13-dimethyl-2-(methylaminomethyl)-6-phenylmethoxy-4-oxa-5-azatricyclo[7.2.2.03,7]trideca-3(7),5,10-trien-8-one;methane

(4aS,5R,6R,8aS,9S)-9-(dimethylamino)-4a,6-dihydroxy-5-methyl-3-phenylmethoxy-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;[5-[(dimethylamino)methyl]-3-phenylmethoxy-1,2-oxazol-4-yl]-[(1R,2R,3R,6S)-2,3-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methanone;(1S,2R,9S,12R,13R)-9-hydroxy-12,13-dimethyl-2-(methylaminomethyl)-6-phenylmethoxy-4-oxa-5-azatricyclo[7.2.2.03,7]trideca-3(7),5,10-trien-8-one;methane (PubChem CID 157063906) has the molecular formula C66H80N6O13 and a molecular weight of 1165.39 g/mol. Its IUPAC name is (4aS,5R,6R,8aS,9S)-9-(dimethylamino)-4a,6-dihydroxy-5-methyl-3-phenylmethoxy-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;[5-[(dimethylamino)methyl]-3-phenylmethoxy-1,2-oxazol-4-yl]-[(1R,2R,3R,6S)-2,3-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methanone;(1S,2R,9S,12R,13R)-9-hydroxy-12,13-dimethyl-2-(methylaminomethyl)-6-phenylmethoxy-4-oxa-5-azatricyclo[7.2.2.03,7]trideca-3(7),5,10-trien-8-one;methane.

Molecular Properties

Compound Name(4aS,5R,6R,8aS,9S)-9-(dimethylamino)-4a,6-dihydroxy-5-methyl-3-phenylmethoxy-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;[5-[(dimethylamino)methyl]-3-phenylmethoxy-1,2-oxazol-4-yl]-[(1R,2R,3R,6S)-2,3-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methanone;(1S,2R,9S,12R,13R)-9-hydroxy-12,13-dimethyl-2-(methylaminomethyl)-6-phenylmethoxy-4-oxa-5-azatricyclo[7.2.2.03,7]trideca-3(7),5,10-trien-8-one;methane
PubChem CID157063906
Molecular FormulaC66H80N6O13
Molecular Weight1165.39 g/mol
Exact Mass1164.58
IUPAC Name(4aS,5R,6R,8aS,9S)-9-(dimethylamino)-4a,6-dihydroxy-5-methyl-3-phenylmethoxy-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;[5-[(dimethylamino)methyl]-3-phenylmethoxy-1,2-oxazol-4-yl]-[(1R,2R,3R,6S)-2,3-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methanone;(1S,2R,9S,12R,13R)-9-hydroxy-12,13-dimethyl-2-(methylaminomethyl)-6-phenylmethoxy-4-oxa-5-azatricyclo[7.2.2.03,7]trideca-3(7),5,10-trien-8-one;methane
SMILESC.CNC[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@]2(O)C=C[C@H]1[C@@H](C)[C@H]2C.C[C@@H]1C=C[C@@H]2O[C@]2(C(=O)c2c(OCc3ccccc3)noc2CN(C)C)[C@@H]1C.C[C@@H]1[C@H](O)C=C[C@H]2[C@H](N(C)C)c3onc(OCc4ccccc4)c3C(=O)[C@@]12O
InChIInChI=1S/2C22H26N2O4.C21H24N2O5.CH4/c1-14-10-11-18-22(27-18,15(14)2)20(25)19-17(12-24(3)4)28-23-21(19)26-13-16-8-6-5-7-9-16;1-13-14(2)22(26)10-9-16(13)17(11-23-3)19-18(20(22)25)21(24-28-19)27-12-15-7-5-4-6-8-15;1-12-15(24)10-9-14-17(23(2)3)18-16(19(25)21(12,14)26)20(22-28-18)27-11-13-7-5-4-6-8-13;/h5-11,14-15,18H,12-13H2,1-4H3;4-10,13-14,16-17,23,26H,11-12H2,1-3H3;4-10,12,14-15,17,24,26H,11H2,1-3H3;1H4/t14-,15-,18+,22-;13-,14+,16-,17-,22-;12-,14+,15-,17+,21-;/m101./s1
InChIKeyABQLVJGIOMELAI-HNGPTMLFSA-N
XLogP9.02
TPSA248.72 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001165.39
LogP ≤ 59.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (4aS,5R,6R,8aS,9S)-9-(dimethylamino)-4a,6-dihydroxy-5-methyl-3-phenylmethoxy-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;[5-[(dimethylamino)methyl]-3-phenylmethoxy-1,2-oxazol-4-yl]-[(1R,2R,3R,6S)-2,3-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methanone;(1S,2R,9S,12R,13R)-9-hydroxy-12,13-dimethyl-2-(methylaminomethyl)-6-phenylmethoxy-4-oxa-5-azatricyclo[7.2.2.03,7]trideca-3(7),5,10-trien-8-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,5R,6R,8aS,9S)-9-(dimethylamino)-4a,6-dihydroxy-5-methyl-3-phenylmethoxy-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;[5-[(dimethylamino)methyl]-3-phenylmethoxy-1,2-oxazol-4-yl]-[(1R,2R,3R,6S)-2,3-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methanone;(1S,2R,9S,12R,13R)-9-hydroxy-12,13-dimethyl-2-(methylaminomethyl)-6-phenylmethoxy-4-oxa-5-azatricyclo[7.2.2.03,7]trideca-3(7),5,10-trien-8-one;methane?
The IUPAC name of (4aS,5R,6R,8aS,9S)-9-(dimethylamino)-4a,6-dihydroxy-5-methyl-3-phenylmethoxy-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;[5-[(dimethylamino)methyl]-3-phenylmethoxy-1,2-oxazol-4-yl]-[(1R,2R,3R,6S)-2,3-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methanone;(1S,2R,9S,12R,13R)-9-hydroxy-12,13-dimethyl-2-(methylaminomethyl)-6-phenylmethoxy-4-oxa-5-azatricyclo[7.2.2.03,7]trideca-3(7),5,10-trien-8-one;methane (CID 157063906) is (4aS,5R,6R,8aS,9S)-9-(dimethylamino)-4a,6-dihydroxy-5-methyl-3-phenylmethoxy-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;[5-[(dimethylamino)methyl]-3-phenylmethoxy-1,2-oxazol-4-yl]-[(1R,2R,3R,6S)-2,3-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methanone;(1S,2R,9S,12R,13R)-9-hydroxy-12,13-dimethyl-2-(methylaminomethyl)-6-phenylmethoxy-4-oxa-5-azatricyclo[7.2.2.03,7]trideca-3(7),5,10-trien-8-one;methane.
What is the SMILES notation for (4aS,5R,6R,8aS,9S)-9-(dimethylamino)-4a,6-dihydroxy-5-methyl-3-phenylmethoxy-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;[5-[(dimethylamino)methyl]-3-phenylmethoxy-1,2-oxazol-4-yl]-[(1R,2R,3R,6S)-2,3-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methanone;(1S,2R,9S,12R,13R)-9-hydroxy-12,13-dimethyl-2-(methylaminomethyl)-6-phenylmethoxy-4-oxa-5-azatricyclo[7.2.2.03,7]trideca-3(7),5,10-trien-8-one;methane?
The canonical SMILES for (4aS,5R,6R,8aS,9S)-9-(dimethylamino)-4a,6-dihydroxy-5-methyl-3-phenylmethoxy-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;[5-[(dimethylamino)methyl]-3-phenylmethoxy-1,2-oxazol-4-yl]-[(1R,2R,3R,6S)-2,3-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methanone;(1S,2R,9S,12R,13R)-9-hydroxy-12,13-dimethyl-2-(methylaminomethyl)-6-phenylmethoxy-4-oxa-5-azatricyclo[7.2.2.03,7]trideca-3(7),5,10-trien-8-one;methane is C.CNC[C@@H]1c2onc(OCc3ccccc3)c2C(=O)[C@]2(O)C=C[C@H]1[C@@H](C)[C@H]2C.C[C@@H]1C=C[C@@H]2O[C@]2(C(=O)c2c(OCc3ccccc3)noc2CN(C)C)[C@@H]1C.C[C@@H]1[C@H](O)C=C[C@H]2[C@H](N(C)C)c3onc(OCc4ccccc4)c3C(=O)[C@@]12O.
What is the InChIKey of (4aS,5R,6R,8aS,9S)-9-(dimethylamino)-4a,6-dihydroxy-5-methyl-3-phenylmethoxy-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;[5-[(dimethylamino)methyl]-3-phenylmethoxy-1,2-oxazol-4-yl]-[(1R,2R,3R,6S)-2,3-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methanone;(1S,2R,9S,12R,13R)-9-hydroxy-12,13-dimethyl-2-(methylaminomethyl)-6-phenylmethoxy-4-oxa-5-azatricyclo[7.2.2.03,7]trideca-3(7),5,10-trien-8-one;methane?
The InChIKey is ABQLVJGIOMELAI-HNGPTMLFSA-N. The full InChI is InChI=1S/2C22H26N2O4.C21H24N2O5.CH4/c1-14-10-11-18-22(27-18,15(14)2)20(25)19-17(12-24(3)4)28-23-21(19)26-13-16-8-6-5-7-9-16;1-13-14(2)22(26)10-9-16(13)17(11-23-3)19-18(20(22)25)21(24-28-19)27-12-15-7-5-4-6-8-15;1-12-15(24)10-9-14-17(23(2)3)18-16(19(25)21(12,14)26)20(22-28-18)27-11-13-7-5-4-6-8-13;/h5-11,14-15,18H,12-13H2,1-4H3;4-10,13-14,16-17,23,26H,11-12H2,1-3H3;4-10,12,14-15,17,24,26H,11H2,1-3H3;1H4/t14-,15-,18+,22-;13-,14+,16-,17-,22-;12-,14+,15-,17+,21-;/m101./s1.
What are the key properties of (4aS,5R,6R,8aS,9S)-9-(dimethylamino)-4a,6-dihydroxy-5-methyl-3-phenylmethoxy-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;[5-[(dimethylamino)methyl]-3-phenylmethoxy-1,2-oxazol-4-yl]-[(1R,2R,3R,6S)-2,3-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methanone;(1S,2R,9S,12R,13R)-9-hydroxy-12,13-dimethyl-2-(methylaminomethyl)-6-phenylmethoxy-4-oxa-5-azatricyclo[7.2.2.03,7]trideca-3(7),5,10-trien-8-one;methane?
(4aS,5R,6R,8aS,9S)-9-(dimethylamino)-4a,6-dihydroxy-5-methyl-3-phenylmethoxy-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;[5-[(dimethylamino)methyl]-3-phenylmethoxy-1,2-oxazol-4-yl]-[(1R,2R,3R,6S)-2,3-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methanone;(1S,2R,9S,12R,13R)-9-hydroxy-12,13-dimethyl-2-(methylaminomethyl)-6-phenylmethoxy-4-oxa-5-azatricyclo[7.2.2.03,7]trideca-3(7),5,10-trien-8-one;methane has a molecular weight of 1165.39 g/mol, XLogP of 9.02, 16 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,6R,8aS,9S)-9-(dimethylamino)-4a,6-dihydroxy-5-methyl-3-phenylmethoxy-5,6,8a,9-tetrahydrobenzo[f][1,2]benzoxazol-4-one;[5-[(dimethylamino)methyl]-3-phenylmethoxy-1,2-oxazol-4-yl]-[(1R,2R,3R,6S)-2,3-dimethyl-7-oxabicyclo[4.1.0]hept-4-en-1-yl]methanone;(1S,2R,9S,12R,13R)-9-hydroxy-12,13-dimethyl-2-(methylaminomethyl)-6-phenylmethoxy-4-oxa-5-azatricyclo[7.2.2.03,7]trideca-3(7),5,10-trien-8-one;methane is sourced from PubChem (CID 157063906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).