[(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

C22H27NO4 — CID 89274476

IUPAC[(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
SMILESCOC1=CC2[C@@H]3[C@H](C)c4ccc(C)c(OC(C)=O)c4[C@]2(CCN3C)CC1=O
InChIInChI=1S/C22H27NO4/c1-12-6-7-15-13(2)20-16-10-18(26-5)17(25)11-22(16,8-9-23(20)4)19(15)21(12)27-14(3)24/h6-7,10,13,16,20H,8-9,11H2,1-5H3/t13-,16?,20+,22-/m1/s1
InChIKeyQFLNVYIGQGZHDP-YXFYWXHPSA-N
MW369.46 g/mol
LogP3.10
Rot. Bonds2

About [(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

[(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 (PubChem CID 89274476) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID89274476
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name[(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
SMILESCOC1=CC2[C@@H]3[C@H](C)c4ccc(C)c(OC(C)=O)c4[C@]2(CCN3C)CC1=O
InChIInChI=1S/C22H27NO4/c1-12-6-7-15-13(2)20-16-10-18(26-5)17(25)11-22(16,8-9-23(20)4)19(15)21(12)27-14(3)24/h6-7,10,13,16,20H,8-9,11H2,1-5H3/t13-,16?,20+,22-/m1/s1
InChIKeyQFLNVYIGQGZHDP-YXFYWXHPSA-N
XLogP3.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COC1=CC2[C@@H]3[C@H](C)c4ccc(C)c(OC(C)=O)c4[C@]2(CCN3C)CC1=O.
What is the InChIKey of [(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?
The InChIKey is QFLNVYIGQGZHDP-YXFYWXHPSA-N. The full InChI is InChI=1S/C22H27NO4/c1-12-6-7-15-13(2)20-16-10-18(26-5)17(25)11-22(16,8-9-23(20)4)19(15)21(12)27-14(3)24/h6-7,10,13,16,20H,8-9,11H2,1-5H3/t13-,16?,20+,22-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 369.46 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 89274476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).