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

C24H23NO5S — CID 146322354

IUPAC(17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl) 2-phenylsulfanylacetate
SMILESO=C(CSc1ccccc1)OC1C(O)C=C2CCN3Cc4cc5c(cc4C1C23)OCO5
InChIInChI=1S/C24H23NO5S/c26-18-8-14-6-7-25-11-15-9-19-20(29-13-28-19)10-17(15)22(23(14)25)24(18)30-21(27)12-31-16-4-2-1-3-5-16/h1-5,8-10,18,22-24,26H,6-7,11-13H2
InChIKeyPMTVXLSFJHVFPI-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.09
Rot. Bonds4

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

(17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl) 2-phenylsulfanylacetate (PubChem CID 146322354) has the molecular formula C24H23NO5S and a molecular weight of 437.52 g/mol. Its IUPAC name is (17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl) 2-phenylsulfanylacetate.

Molecular Properties

Compound Name(17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl) 2-phenylsulfanylacetate
PubChem CID146322354
Molecular FormulaC24H23NO5S
Molecular Weight437.52 g/mol
Exact Mass437.13
IUPAC Name(17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl) 2-phenylsulfanylacetate
SMILESO=C(CSc1ccccc1)OC1C(O)C=C2CCN3Cc4cc5c(cc4C1C23)OCO5
InChIInChI=1S/C24H23NO5S/c26-18-8-14-6-7-25-11-15-9-19-20(29-13-28-19)10-17(15)22(23(14)25)24(18)30-21(27)12-31-16-4-2-1-3-5-16/h1-5,8-10,18,22-24,26H,6-7,11-13H2
InChIKeyPMTVXLSFJHVFPI-UHFFFAOYSA-N
XLogP3.09
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl) 3-(furan-2-yl)propanoate
CID 146322338
[(1S,17S,18S,19S)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] octadecanoate
CID 54764248
benzoic acid;(1S,17S,18S,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraene-17,18-diol
CID 56943230
[(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
[(1S,17S,18S,19S)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] 4-nitrobenzoate
CID 155536248
(1S,17S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraene-17,18-diol
CID 5319129
(1S,17S,18R,19R)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraene-17,18-diol;hydrochloride
CID 126963587
(1S,17S,18S,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraene-17,18-diol phosphate
CID 56943202
[(1S,17S,18S,19S)-17-tri(propan-2-yl)silyloxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate
CID 57400300
(1S,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-one;yttrium
CID 58417945
[(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
[(1S,18S,19S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl] acetate
CID 163067757

Frequently Asked Questions

What is the IUPAC name of (17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl) 2-phenylsulfanylacetate?
The IUPAC name of (17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl) 2-phenylsulfanylacetate (CID 146322354) is (17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl) 2-phenylsulfanylacetate.
What is the SMILES notation for (17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl) 2-phenylsulfanylacetate?
The canonical SMILES for (17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl) 2-phenylsulfanylacetate is O=C(CSc1ccccc1)OC1C(O)C=C2CCN3Cc4cc5c(cc4C1C23)OCO5.
What is the InChIKey of (17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl) 2-phenylsulfanylacetate?
The InChIKey is PMTVXLSFJHVFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5S/c26-18-8-14-6-7-25-11-15-9-19-20(29-13-28-19)10-17(15)22(23(14)25)24(18)30-21(27)12-31-16-4-2-1-3-5-16/h1-5,8-10,18,22-24,26H,6-7,11-13H2.
What are the key properties of (17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl) 2-phenylsulfanylacetate?
(17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl) 2-phenylsulfanylacetate has a molecular weight of 437.52 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (17-hydroxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-yl) 2-phenylsulfanylacetate is sourced from PubChem (CID 146322354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).