(12-acetyloxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-5-yl) acetate

C23H25NO6 — CID 91747922

IUPAC(12-acetyloxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-5-yl) acetate
SMILESCOc1cc2c(cc1OC(C)=O)CC1c3cc(OC(C)=O)c(OC)cc3CC2N1C
InChIInChI=1S/C23H25NO6/c1-12(25)29-22-9-15-7-19-17-11-23(30-13(2)26)20(27-4)8-14(17)6-18(24(19)3)16(15)10-21(22)28-5/h8-11,18-19H,6-7H2,1-5H3
InChIKeyBNWRIWAZUXHMOS-UHFFFAOYSA-N
MW411.45 g/mol
LogP3.38
Rot. Bonds4

About (12-acetyloxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-5-yl) acetate

(12-acetyloxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-5-yl) acetate (PubChem CID 91747922) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is (12-acetyloxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-5-yl) acetate.

Molecular Properties

Compound Name(12-acetyloxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-5-yl) acetate
PubChem CID91747922
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name(12-acetyloxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-5-yl) acetate
SMILESCOc1cc2c(cc1OC(C)=O)CC1c3cc(OC(C)=O)c(OC)cc3CC2N1C
InChIInChI=1S/C23H25NO6/c1-12(25)29-22-9-15-7-19-17-11-23(30-13(2)26)20(27-4)8-14(17)6-18(24(19)3)16(15)10-21(22)28-5/h8-11,18-19H,6-7H2,1-5H3
InChIKeyBNWRIWAZUXHMOS-UHFFFAOYSA-N
XLogP3.38
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1S,12S)-15-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-16-yl] acetate
CID 11122143
[(1R,3S)-3-ethyl-6-methoxy-1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl] acetate
CID 122234873
(1S,9S)-4,5,12,13-tetramethoxy-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene-17-carbaldehyde
CID 11793456
12-benzoyl-4,5-dimethoxy-12-azatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-one
CID 101006568
(1S,12S)-16-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-ol
CID 44575219
(1R,12R)-16-methoxy-20-methyl-5,7-dioxa-20-azapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-15-ol
CID 3082467
(6-acetyloxy-2-methyl-1,3-dihydroisoindol-5-yl) acetate
CID 15223140
[(1R,9R,17R)-4,5,14-triacetyloxy-13-methoxy-8-oxo-17-tetracyclo[7.7.1.02,7.011,16]heptadeca-2,4,6,11,13,15-hexaenyl]methyl acetate
CID 163015422
(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carboxylate
CID 7055845
(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl chloride
CID 88889516
[11-(3-fluorophenyl)sulfonyloxy-2,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-3-yl] acetate
CID 145042594
[4-[[(8S,13aR)-2,3,10,11-tetraacetyloxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-8-yl]methyl]phenyl] acetate
CID 10603839

Frequently Asked Questions

What is the IUPAC name of (12-acetyloxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-5-yl) acetate?
The IUPAC name of (12-acetyloxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-5-yl) acetate (CID 91747922) is (12-acetyloxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-5-yl) acetate.
What is the SMILES notation for (12-acetyloxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-5-yl) acetate?
The canonical SMILES for (12-acetyloxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-5-yl) acetate is COc1cc2c(cc1OC(C)=O)CC1c3cc(OC(C)=O)c(OC)cc3CC2N1C.
What is the InChIKey of (12-acetyloxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-5-yl) acetate?
The InChIKey is BNWRIWAZUXHMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6/c1-12(25)29-22-9-15-7-19-17-11-23(30-13(2)26)20(27-4)8-14(17)6-18(24(19)3)16(15)10-21(22)28-5/h8-11,18-19H,6-7H2,1-5H3.
What are the key properties of (12-acetyloxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-5-yl) acetate?
(12-acetyloxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-5-yl) acetate has a molecular weight of 411.45 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (12-acetyloxy-4,13-dimethoxy-17-methyl-17-azatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-5-yl) acetate is sourced from PubChem (CID 91747922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).