(1S,2R,3S,13S,14R,16S)-3-acetyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one

C18H17NO4 — CID 11972609

IUPAC(1S,2R,3S,13S,14R,16S)-3-acetyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one
SMILESCC(=O)[C@@H]1[C@H]2[C@@H](C(=O)[C@H]3OC[C@H]2O3)[C@@H]2C=Cc3ccccc3N12
InChIInChI=1S/C18H17NO4/c1-9(20)16-15-13-8-22-18(23-13)17(21)14(15)12-7-6-10-4-2-3-5-11(10)19(12)16/h2-7,12-16,18H,8H2,1H3/t12-,13+,14-,15+,16+,18-/m0/s1
InChIKeyJMYRQFURESEJJS-DCXPXDSUSA-N
MW311.34 g/mol
LogP1.42
Rot. Bonds1

About (1S,2R,3S,13S,14R,16S)-3-acetyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one

(1S,2R,3S,13S,14R,16S)-3-acetyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one (PubChem CID 11972609) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is (1S,2R,3S,13S,14R,16S)-3-acetyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one.

Molecular Properties

Compound Name(1S,2R,3S,13S,14R,16S)-3-acetyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one
PubChem CID11972609
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name(1S,2R,3S,13S,14R,16S)-3-acetyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one
SMILESCC(=O)[C@@H]1[C@H]2[C@@H](C(=O)[C@H]3OC[C@H]2O3)[C@@H]2C=Cc3ccccc3N12
InChIInChI=1S/C18H17NO4/c1-9(20)16-15-13-8-22-18(23-13)17(21)14(15)12-7-6-10-4-2-3-5-11(10)19(12)16/h2-7,12-16,18H,8H2,1H3/t12-,13+,14-,15+,16+,18-/m0/s1
InChIKeyJMYRQFURESEJJS-DCXPXDSUSA-N
XLogP1.42
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,2R,3S,13S,14R,16S)-3-acetyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,13S,14R,16S)-3-acetyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one?
The IUPAC name of (1S,2R,3S,13S,14R,16S)-3-acetyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one (CID 11972609) is (1S,2R,3S,13S,14R,16S)-3-acetyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one.
What is the SMILES notation for (1S,2R,3S,13S,14R,16S)-3-acetyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one?
The canonical SMILES for (1S,2R,3S,13S,14R,16S)-3-acetyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one is CC(=O)[C@@H]1[C@H]2[C@@H](C(=O)[C@H]3OC[C@H]2O3)[C@@H]2C=Cc3ccccc3N12.
What is the InChIKey of (1S,2R,3S,13S,14R,16S)-3-acetyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one?
The InChIKey is JMYRQFURESEJJS-DCXPXDSUSA-N. The full InChI is InChI=1S/C18H17NO4/c1-9(20)16-15-13-8-22-18(23-13)17(21)14(15)12-7-6-10-4-2-3-5-11(10)19(12)16/h2-7,12-16,18H,8H2,1H3/t12-,13+,14-,15+,16+,18-/m0/s1.
What are the key properties of (1S,2R,3S,13S,14R,16S)-3-acetyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one?
(1S,2R,3S,13S,14R,16S)-3-acetyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one has a molecular weight of 311.34 g/mol, XLogP of 1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,13S,14R,16S)-3-acetyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one is sourced from PubChem (CID 11972609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).