[(1S,17S,18R)-18-acetyloxy-11-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-trien-17-yl] acetate

C20H21NO7 — CID 90662654

IUPAC[(1S,17S,18R)-18-acetyloxy-11-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-trien-17-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)CC2CCN3C(=O)c4cc5c(cc4[C@H]1C23)OCO5
InChIInChI=1S/C20H21NO7/c1-9(22)27-16-5-11-3-4-21-18(11)17(19(16)28-10(2)23)12-6-14-15(26-8-25-14)7-13(12)20(21)24/h6-7,11,16-19H,3-5,8H2,1-2H3/t11?,16-,17-,18?,19-/m0/s1
InChIKeyUTYMBBXCRQVQGX-HANYBIJPSA-N
MW387.39 g/mol
LogP1.61
Rot. Bonds2

About [(1S,17S,18R)-18-acetyloxy-11-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-trien-17-yl] acetate

[(1S,17S,18R)-18-acetyloxy-11-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-trien-17-yl] acetate (PubChem CID 90662654) has the molecular formula C20H21NO7 and a molecular weight of 387.39 g/mol. Its IUPAC name is [(1S,17S,18R)-18-acetyloxy-11-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-trien-17-yl] acetate.

Molecular Properties

Compound Name[(1S,17S,18R)-18-acetyloxy-11-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-trien-17-yl] acetate
PubChem CID90662654
Molecular FormulaC20H21NO7
Molecular Weight387.39 g/mol
Exact Mass387.13
IUPAC Name[(1S,17S,18R)-18-acetyloxy-11-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-trien-17-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](OC(C)=O)CC2CCN3C(=O)c4cc5c(cc4[C@H]1C23)OCO5
InChIInChI=1S/C20H21NO7/c1-9(22)27-16-5-11-3-4-21-18(11)17(19(16)28-10(2)23)12-6-14-15(26-8-25-14)7-13(12)20(21)24/h6-7,11,16-19H,3-5,8H2,1-2H3/t11?,16-,17-,18?,19-/m0/s1
InChIKeyUTYMBBXCRQVQGX-HANYBIJPSA-N
XLogP1.61
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(1S,17S,18R)-18-acetyloxy-11-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-trien-17-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,17S,18R)-18-acetyloxy-11-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-trien-17-yl] acetate?
The IUPAC name of [(1S,17S,18R)-18-acetyloxy-11-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-trien-17-yl] acetate (CID 90662654) is [(1S,17S,18R)-18-acetyloxy-11-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-trien-17-yl] acetate.
What is the SMILES notation for [(1S,17S,18R)-18-acetyloxy-11-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-trien-17-yl] acetate?
The canonical SMILES for [(1S,17S,18R)-18-acetyloxy-11-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-trien-17-yl] acetate is CC(=O)O[C@H]1[C@@H](OC(C)=O)CC2CCN3C(=O)c4cc5c(cc4[C@H]1C23)OCO5.
What is the InChIKey of [(1S,17S,18R)-18-acetyloxy-11-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-trien-17-yl] acetate?
The InChIKey is UTYMBBXCRQVQGX-HANYBIJPSA-N. The full InChI is InChI=1S/C20H21NO7/c1-9(22)27-16-5-11-3-4-21-18(11)17(19(16)28-10(2)23)12-6-14-15(26-8-25-14)7-13(12)20(21)24/h6-7,11,16-19H,3-5,8H2,1-2H3/t11?,16-,17-,18?,19-/m0/s1.
What are the key properties of [(1S,17S,18R)-18-acetyloxy-11-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-trien-17-yl] acetate?
[(1S,17S,18R)-18-acetyloxy-11-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-trien-17-yl] acetate has a molecular weight of 387.39 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,17S,18R)-18-acetyloxy-11-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-trien-17-yl] acetate is sourced from PubChem (CID 90662654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).