[(1S,17S,18S,19S)-18-acetyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] acetate

C20H21NO6 — CID 10429288

IUPAC[(1S,17S,18S,19S)-18-acetyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] acetate
SMILESCC(=O)O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1OC(C)=O)[C@H]23)OCO4
InChIInChI=1S/C20H21NO6/c1-10(22)26-17-5-12-3-4-21-8-13-6-15-16(25-9-24-15)7-14(13)18(19(12)21)20(17)27-11(2)23/h5-7,17-20H,3-4,8-9H2,1-2H3/t17-,18-,19+,20+/m0/s1
InChIKeyLMZHAKUXAHOCST-VNTMZGSJSA-N
MW371.39 g/mol
LogP1.89
Rot. Bonds2

About [(1S,17S,18S,19S)-18-acetyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] acetate

[(1S,17S,18S,19S)-18-acetyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] acetate (PubChem CID 10429288) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is [(1S,17S,18S,19S)-18-acetyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] acetate.

Molecular Properties

Compound Name[(1S,17S,18S,19S)-18-acetyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] acetate
PubChem CID10429288
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name[(1S,17S,18S,19S)-18-acetyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] acetate
SMILESCC(=O)O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1OC(C)=O)[C@H]23)OCO4
InChIInChI=1S/C20H21NO6/c1-10(22)26-17-5-12-3-4-21-8-13-6-15-16(25-9-24-15)7-14(13)18(19(12)21)20(17)27-11(2)23/h5-7,17-20H,3-4,8-9H2,1-2H3/t17-,18-,19+,20+/m0/s1
InChIKeyLMZHAKUXAHOCST-VNTMZGSJSA-N
XLogP1.89
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,17S,18S,19S)-18-acetyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,17S,18S,19S)-18-acetyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] acetate?
The IUPAC name of [(1S,17S,18S,19S)-18-acetyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] acetate (CID 10429288) is [(1S,17S,18S,19S)-18-acetyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] acetate.
What is the SMILES notation for [(1S,17S,18S,19S)-18-acetyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] acetate?
The canonical SMILES for [(1S,17S,18S,19S)-18-acetyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] acetate is CC(=O)O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1OC(C)=O)[C@H]23)OCO4.
What is the InChIKey of [(1S,17S,18S,19S)-18-acetyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] acetate?
The InChIKey is LMZHAKUXAHOCST-VNTMZGSJSA-N. The full InChI is InChI=1S/C20H21NO6/c1-10(22)26-17-5-12-3-4-21-8-13-6-15-16(25-9-24-15)7-14(13)18(19(12)21)20(17)27-11(2)23/h5-7,17-20H,3-4,8-9H2,1-2H3/t17-,18-,19+,20+/m0/s1.
What are the key properties of [(1S,17S,18S,19S)-18-acetyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] acetate?
[(1S,17S,18S,19S)-18-acetyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] acetate has a molecular weight of 371.39 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,17S,18S,19S)-18-acetyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] acetate is sourced from PubChem (CID 10429288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).