[(1R,8R,9R)-3,4-diacetyloxy-12-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-8-yl] acetate

C24H27NO8 — CID 46928072

IUPAC[(1R,8R,9R)-3,4-diacetyloxy-12-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-8-yl] acetate
SMILESCOC1=CC2[C@@H]3[C@H](OC(C)=O)c4ccc(OC(C)=O)c(OC(C)=O)c4[C@]2(CCN3C)CC1=O
InChIInChI=1S/C24H27NO8/c1-12(26)31-18-7-6-15-20(23(18)33-14(3)28)24-8-9-25(4)21(22(15)32-13(2)27)16(24)10-19(30-5)17(29)11-24/h6-7,10,16,21-22H,8-9,11H2,1-5H3/t16?,21-,22-,24-/m1/s1
InChIKeyFCWBDOTZOBQRID-LFZVUQFQSA-N
MW457.48 g/mol
LogP2.22
Rot. Bonds4

About [(1R,8R,9R)-3,4-diacetyloxy-12-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-8-yl] acetate

[(1R,8R,9R)-3,4-diacetyloxy-12-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-8-yl] acetate (PubChem CID 46928072) has the molecular formula C24H27NO8 and a molecular weight of 457.48 g/mol. Its IUPAC name is [(1R,8R,9R)-3,4-diacetyloxy-12-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-8-yl] acetate.

Molecular Properties

Compound Name[(1R,8R,9R)-3,4-diacetyloxy-12-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-8-yl] acetate
PubChem CID46928072
Molecular FormulaC24H27NO8
Molecular Weight457.48 g/mol
Exact Mass457.17
IUPAC Name[(1R,8R,9R)-3,4-diacetyloxy-12-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-8-yl] acetate
SMILESCOC1=CC2[C@@H]3[C@H](OC(C)=O)c4ccc(OC(C)=O)c(OC(C)=O)c4[C@]2(CCN3C)CC1=O
InChIInChI=1S/C24H27NO8/c1-12(26)31-18-7-6-15-20(23(18)33-14(3)28)24-8-9-25(4)21(22(15)32-13(2)27)16(24)10-19(30-5)17(29)11-24/h6-7,10,16,21-22H,8-9,11H2,1-5H3/t16?,21-,22-,24-/m1/s1
InChIKeyFCWBDOTZOBQRID-LFZVUQFQSA-N
XLogP2.22
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,8R,9R)-3,4-diacetyloxy-12-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-8-yl] acetate with MolForge

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Related Compounds

[(1R,8R)-3-acetyloxy-12-methoxy-8,17-dimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-4-yl] acetate
CID 163519154
(1R,8R,9R)-3-hydroxy-4,8,12-trimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 46928140
[(1R,8R,9S)-12-methoxy-4,8,17-trimethyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate
CID 89274476
[(1R,9R)-4,12-dimethoxy-17-methyl-8,13-dioxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-3-yl] acetate;[(1R,9S)-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] acetate;methane
CID 161494494
(1R,8R,9R)-3,4,8-trihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 46928070
3,4,8-trihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 75240458
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,8R,9R)-8-anilino-3,4-dihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 46927996
3,4-dihydroxy-12-methoxy-17-methyl-8-(2-methylphenyl)sulfanyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 123946087
(1R,9S,10S)-3-[8-[[(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]oxy]octoxy]-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 57400149
8-(4-chlorophenyl)sulfanyl-3,4-dihydroxy-12-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 123207801
(1R,9S,10R)-3-hydroxy-6-[(1R,9S,10R)-3-hydroxy-5,12-dimethoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-6-yl]-5,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 162897173

Frequently Asked Questions

What is the IUPAC name of [(1R,8R,9R)-3,4-diacetyloxy-12-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-8-yl] acetate?
The IUPAC name of [(1R,8R,9R)-3,4-diacetyloxy-12-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-8-yl] acetate (CID 46928072) is [(1R,8R,9R)-3,4-diacetyloxy-12-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-8-yl] acetate.
What is the SMILES notation for [(1R,8R,9R)-3,4-diacetyloxy-12-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-8-yl] acetate?
The canonical SMILES for [(1R,8R,9R)-3,4-diacetyloxy-12-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-8-yl] acetate is COC1=CC2[C@@H]3[C@H](OC(C)=O)c4ccc(OC(C)=O)c(OC(C)=O)c4[C@]2(CCN3C)CC1=O.
What is the InChIKey of [(1R,8R,9R)-3,4-diacetyloxy-12-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-8-yl] acetate?
The InChIKey is FCWBDOTZOBQRID-LFZVUQFQSA-N. The full InChI is InChI=1S/C24H27NO8/c1-12(26)31-18-7-6-15-20(23(18)33-14(3)28)24-8-9-25(4)21(22(15)32-13(2)27)16(24)10-19(30-5)17(29)11-24/h6-7,10,16,21-22H,8-9,11H2,1-5H3/t16?,21-,22-,24-/m1/s1.
What are the key properties of [(1R,8R,9R)-3,4-diacetyloxy-12-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-8-yl] acetate?
[(1R,8R,9R)-3,4-diacetyloxy-12-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-8-yl] acetate has a molecular weight of 457.48 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8R,9R)-3,4-diacetyloxy-12-methoxy-17-methyl-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-8-yl] acetate is sourced from PubChem (CID 46928072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).