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

C24H23NO5 — CID 53341695

IUPAC[(1S,17S,18S,19S)-18-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@H]2C=C3CCN4Cc5cc6c(cc5[C@H]([C@@H]2O)[C@@H]34)OCO6)cc1
InChIInChI=1S/C24H23NO5/c1-13-2-4-14(5-3-13)24(27)30-20-8-15-6-7-25-11-16-9-18-19(29-12-28-18)10-17(16)21(22(15)25)23(20)26/h2-5,8-10,20-23,26H,6-7,11-12H2,1H3/t20-,21-,22+,23+/m0/s1
InChIKeyDZBJVDBWYZDNIA-MYDTUXCISA-N
MW405.45 g/mol
LogP2.92
Rot. Bonds2

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

[(1S,17S,18S,19S)-18-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] 4-methylbenzoate (PubChem CID 53341695) has the molecular formula C24H23NO5 and a molecular weight of 405.45 g/mol. Its IUPAC name is [(1S,17S,18S,19S)-18-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] 4-methylbenzoate.

Molecular Properties

Compound Name[(1S,17S,18S,19S)-18-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] 4-methylbenzoate
PubChem CID53341695
Molecular FormulaC24H23NO5
Molecular Weight405.45 g/mol
Exact Mass405.16
IUPAC Name[(1S,17S,18S,19S)-18-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] 4-methylbenzoate
SMILESCc1ccc(C(=O)O[C@H]2C=C3CCN4Cc5cc6c(cc5[C@H]([C@@H]2O)[C@@H]34)OCO6)cc1
InChIInChI=1S/C24H23NO5/c1-13-2-4-14(5-3-13)24(27)30-20-8-15-6-7-25-11-16-9-18-19(29-12-28-18)10-17(16)21(22(15)25)23(20)26/h2-5,8-10,20-23,26H,6-7,11-12H2,1H3/t20-,21-,22+,23+/m0/s1
InChIKeyDZBJVDBWYZDNIA-MYDTUXCISA-N
XLogP2.92
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,17S,18S,19S)-18-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] 4-methylbenzoate?
The IUPAC name of [(1S,17S,18S,19S)-18-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] 4-methylbenzoate (CID 53341695) is [(1S,17S,18S,19S)-18-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] 4-methylbenzoate.
What is the SMILES notation for [(1S,17S,18S,19S)-18-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] 4-methylbenzoate?
The canonical SMILES for [(1S,17S,18S,19S)-18-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] 4-methylbenzoate is Cc1ccc(C(=O)O[C@H]2C=C3CCN4Cc5cc6c(cc5[C@H]([C@@H]2O)[C@@H]34)OCO6)cc1.
What is the InChIKey of [(1S,17S,18S,19S)-18-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] 4-methylbenzoate?
The InChIKey is DZBJVDBWYZDNIA-MYDTUXCISA-N. The full InChI is InChI=1S/C24H23NO5/c1-13-2-4-14(5-3-13)24(27)30-20-8-15-6-7-25-11-16-9-18-19(29-12-28-18)10-17(16)21(22(15)25)23(20)26/h2-5,8-10,20-23,26H,6-7,11-12H2,1H3/t20-,21-,22+,23+/m0/s1.
What are the key properties of [(1S,17S,18S,19S)-18-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] 4-methylbenzoate?
[(1S,17S,18S,19S)-18-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] 4-methylbenzoate has a molecular weight of 405.45 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,17S,18S,19S)-18-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-yl] 4-methylbenzoate is sourced from PubChem (CID 53341695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).