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

C30H25NO6 — CID 57393385

IUPAC[(1S,17S,18S,19S)-18-benzoyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] benzoate
SMILESO=C(O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1OC(=O)c1ccccc1)[C@H]23)OCO4)c1ccccc1
InChIInChI=1S/C30H25NO6/c32-29(18-7-3-1-4-8-18)36-25-13-20-11-12-31-16-21-14-23-24(35-17-34-23)15-22(21)26(27(20)31)28(25)37-30(33)19-9-5-2-6-10-19/h1-10,13-15,25-28H,11-12,16-17H2/t25-,26-,27+,28+/m0/s1
InChIKeyHOLYIGNDGYEYLM-YVHASNINSA-N
MW495.53 g/mol
LogP4.48
Rot. Bonds4

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

[(1S,17S,18S,19S)-18-benzoyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] benzoate (PubChem CID 57393385) has the molecular formula C30H25NO6 and a molecular weight of 495.53 g/mol. Its IUPAC name is [(1S,17S,18S,19S)-18-benzoyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] benzoate.

Molecular Properties

Compound Name[(1S,17S,18S,19S)-18-benzoyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] benzoate
PubChem CID57393385
Molecular FormulaC30H25NO6
Molecular Weight495.53 g/mol
Exact Mass495.17
IUPAC Name[(1S,17S,18S,19S)-18-benzoyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] benzoate
SMILESO=C(O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1OC(=O)c1ccccc1)[C@H]23)OCO4)c1ccccc1
InChIInChI=1S/C30H25NO6/c32-29(18-7-3-1-4-8-18)36-25-13-20-11-12-31-16-21-14-23-24(35-17-34-23)15-22(21)26(27(20)31)28(25)37-30(33)19-9-5-2-6-10-19/h1-10,13-15,25-28H,11-12,16-17H2/t25-,26-,27+,28+/m0/s1
InChIKeyHOLYIGNDGYEYLM-YVHASNINSA-N
XLogP4.48
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.53
LogP ≤ 54.48
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-benzoyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,17S,18S,19S)-18-benzoyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] benzoate?
The IUPAC name of [(1S,17S,18S,19S)-18-benzoyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] benzoate (CID 57393385) is [(1S,17S,18S,19S)-18-benzoyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] benzoate.
What is the SMILES notation for [(1S,17S,18S,19S)-18-benzoyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] benzoate?
The canonical SMILES for [(1S,17S,18S,19S)-18-benzoyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] benzoate is O=C(O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1OC(=O)c1ccccc1)[C@H]23)OCO4)c1ccccc1.
What is the InChIKey of [(1S,17S,18S,19S)-18-benzoyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] benzoate?
The InChIKey is HOLYIGNDGYEYLM-YVHASNINSA-N. The full InChI is InChI=1S/C30H25NO6/c32-29(18-7-3-1-4-8-18)36-25-13-20-11-12-31-16-21-14-23-24(35-17-34-23)15-22(21)26(27(20)31)28(25)37-30(33)19-9-5-2-6-10-19/h1-10,13-15,25-28H,11-12,16-17H2/t25-,26-,27+,28+/m0/s1.
What are the key properties of [(1S,17S,18S,19S)-18-benzoyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] benzoate?
[(1S,17S,18S,19S)-18-benzoyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] benzoate has a molecular weight of 495.53 g/mol, XLogP of 4.48, 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-benzoyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] benzoate is sourced from PubChem (CID 57393385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).