[(1R,9S,10S,12R)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl] (2E,4E)-hexa-2,4-dienoate

C25H31NO5 — CID 164616163

IUPAC[(1R,9S,10S,12R)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)Oc1c(OC)ccc2c1[C@@]13CCN(C)[C@@H](C2)[C@H]1C[C@@H](OC)C(=O)C3
InChIInChI=1S/C25H31NO5/c1-5-6-7-8-22(28)31-24-20(29-3)10-9-16-13-18-17-14-21(30-4)19(27)15-25(17,23(16)24)11-12-26(18)2/h5-10,17-18,21H,11-15H2,1-4H3/b6-5+,8-7+/t17-,18+,21-,25-/m1/s1
InChIKeyAWBFDQVSXCLBBC-JTTNCSEESA-N
MW425.53 g/mol
LogP3.22
Rot. Bonds5

About [(1R,9S,10S,12R)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl] (2E,4E)-hexa-2,4-dienoate

[(1R,9S,10S,12R)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl] (2E,4E)-hexa-2,4-dienoate (PubChem CID 164616163) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is [(1R,9S,10S,12R)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl] (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name[(1R,9S,10S,12R)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl] (2E,4E)-hexa-2,4-dienoate
PubChem CID164616163
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Name[(1R,9S,10S,12R)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)Oc1c(OC)ccc2c1[C@@]13CCN(C)[C@@H](C2)[C@H]1C[C@@H](OC)C(=O)C3
InChIInChI=1S/C25H31NO5/c1-5-6-7-8-22(28)31-24-20(29-3)10-9-16-13-18-17-14-21(30-4)19(27)15-25(17,23(16)24)11-12-26(18)2/h5-10,17-18,21H,11-15H2,1-4H3/b6-5+,8-7+/t17-,18+,21-,25-/m1/s1
InChIKeyAWBFDQVSXCLBBC-JTTNCSEESA-N
XLogP3.22
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,9S,10S,12R)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl] (2E,4E)-hexa-2,4-dienoate with MolForge

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Related Compounds

(1R,9S,10R,12S)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 10359352
[(1R,9S,10S,12R)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl] tetradecanoate
CID 164611796
(1S,9S,10S,12R)-12-ethyl-3-hydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 98474963
(1R,9S,10S)-3-hydroxy-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 5456918
(1R,10S)-3-hydroxy-4,12-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 88989068
bis[(1R,9S,10S)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] pentanedioate
CID 57393239
(1R)-4,12,12,13-tetramethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol
CID 59245066
4,12,12,13-tetramethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-ol
CID 59245057
(10R)-3,4-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 70950652
(1S,9R,10S)-3-hydroxy-6-[(1S,9R,10S,12S)-3-hydroxy-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-yl]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 25150789
(12S)-17-(cyclopropylmethyl)-3,4-dimethoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one;hydrochloride
CID 45259743
(1S,9R,10R)-4-methoxy-17-methyl-3-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 24840160

Frequently Asked Questions

What is the IUPAC name of [(1R,9S,10S,12R)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl] (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of [(1R,9S,10S,12R)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl] (2E,4E)-hexa-2,4-dienoate (CID 164616163) is [(1R,9S,10S,12R)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl] (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for [(1R,9S,10S,12R)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl] (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for [(1R,9S,10S,12R)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl] (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)Oc1c(OC)ccc2c1[C@@]13CCN(C)[C@@H](C2)[C@H]1C[C@@H](OC)C(=O)C3.
What is the InChIKey of [(1R,9S,10S,12R)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl] (2E,4E)-hexa-2,4-dienoate?
The InChIKey is AWBFDQVSXCLBBC-JTTNCSEESA-N. The full InChI is InChI=1S/C25H31NO5/c1-5-6-7-8-22(28)31-24-20(29-3)10-9-16-13-18-17-14-21(30-4)19(27)15-25(17,23(16)24)11-12-26(18)2/h5-10,17-18,21H,11-15H2,1-4H3/b6-5+,8-7+/t17-,18+,21-,25-/m1/s1.
What are the key properties of [(1R,9S,10S,12R)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl] (2E,4E)-hexa-2,4-dienoate?
[(1R,9S,10S,12R)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl] (2E,4E)-hexa-2,4-dienoate has a molecular weight of 425.53 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9S,10S,12R)-4,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-3-yl] (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 164616163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).