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

C22H25NO6 — CID 44570428

IUPAC[(1S,17S,18S,19S)-18-propanoyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] propanoate
SMILESCCC(=O)O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1OC(=O)CC)[C@H]23)OCO4
InChIInChI=1S/C22H25NO6/c1-3-18(24)28-17-7-12-5-6-23-10-13-8-15-16(27-11-26-15)9-14(13)20(21(12)23)22(17)29-19(25)4-2/h7-9,17,20-22H,3-6,10-11H2,1-2H3/t17-,20-,21+,22+/m0/s1
InChIKeyFHZQSULZQZRVBO-GUGJDKNPSA-N
MW399.44 g/mol
LogP2.67
Rot. Bonds4

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

[(1S,17S,18S,19S)-18-propanoyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] propanoate (PubChem CID 44570428) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is [(1S,17S,18S,19S)-18-propanoyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] propanoate.

Molecular Properties

Compound Name[(1S,17S,18S,19S)-18-propanoyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] propanoate
PubChem CID44570428
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name[(1S,17S,18S,19S)-18-propanoyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] propanoate
SMILESCCC(=O)O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1OC(=O)CC)[C@H]23)OCO4
InChIInChI=1S/C22H25NO6/c1-3-18(24)28-17-7-12-5-6-23-10-13-8-15-16(27-11-26-15)9-14(13)20(21(12)23)22(17)29-19(25)4-2/h7-9,17,20-22H,3-6,10-11H2,1-2H3/t17-,20-,21+,22+/m0/s1
InChIKeyFHZQSULZQZRVBO-GUGJDKNPSA-N
XLogP2.67
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.67
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-propanoyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,17S,18S,19S)-18-propanoyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] propanoate?
The IUPAC name of [(1S,17S,18S,19S)-18-propanoyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] propanoate (CID 44570428) is [(1S,17S,18S,19S)-18-propanoyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] propanoate.
What is the SMILES notation for [(1S,17S,18S,19S)-18-propanoyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] propanoate?
The canonical SMILES for [(1S,17S,18S,19S)-18-propanoyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] propanoate is CCC(=O)O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1OC(=O)CC)[C@H]23)OCO4.
What is the InChIKey of [(1S,17S,18S,19S)-18-propanoyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] propanoate?
The InChIKey is FHZQSULZQZRVBO-GUGJDKNPSA-N. The full InChI is InChI=1S/C22H25NO6/c1-3-18(24)28-17-7-12-5-6-23-10-13-8-15-16(27-11-26-15)9-14(13)20(21(12)23)22(17)29-19(25)4-2/h7-9,17,20-22H,3-6,10-11H2,1-2H3/t17-,20-,21+,22+/m0/s1.
What are the key properties of [(1S,17S,18S,19S)-18-propanoyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] propanoate?
[(1S,17S,18S,19S)-18-propanoyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] propanoate has a molecular weight of 399.44 g/mol, XLogP of 2.67, 4 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-propanoyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] propanoate is sourced from PubChem (CID 44570428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).