(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

C16H18ClNO4 — CID 126963587

IUPAC(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
SMILESCl.O[C@@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1O)[C@@H]23)OCO4
InChIInChI=1S/C16H17NO4.ClH/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19;/h3-5,11,14-16,18-19H,1-2,6-7H2;1H/t11-,14-,15-,16-;/m0./s1
InChIKeyVUVNTYCHKZBOMV-RGDUXJGRSA-N
MW323.78 g/mol
LogP1.17
Rot. Bonds

About (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

(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 (PubChem CID 126963587) has the molecular formula C16H18ClNO4 and a molecular weight of 323.78 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126963587
Molecular FormulaC16H18ClNO4
Molecular Weight323.78 g/mol
Exact Mass323.09
IUPAC Name(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
SMILESCl.O[C@@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1O)[C@@H]23)OCO4
InChIInChI=1S/C16H17NO4.ClH/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19;/h3-5,11,14-16,18-19H,1-2,6-7H2;1H/t11-,14-,15-,16-;/m0./s1
InChIKeyVUVNTYCHKZBOMV-RGDUXJGRSA-N
XLogP1.17
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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,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
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,18S)-17-azido-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-18-ol
CID 72548175
(1S,18R,19S,20S)-5,7,13-trioxa-12-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-2,4(8),9,16-tetraene-18,19-diol
CID 44631943
(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
4,5-dimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraene-14,15-diol
CID 618065
(1S)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9,15-tetraen-17-ol
CID 143947058
(1S,14S,15S,16S)-4,5-dimethoxy-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraene-14,15-diol
CID 22295120
[(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,14S,17S,18S,19R)-14-methoxy-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 162843615
[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cl.O[C@@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1O)[C@@H]23)OCO4.
What is the InChIKey of (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?
The InChIKey is VUVNTYCHKZBOMV-RGDUXJGRSA-N. The full InChI is InChI=1S/C16H17NO4.ClH/c18-11-3-8-1-2-17-6-9-4-12-13(21-7-20-12)5-10(9)14(15(8)17)16(11)19;/h3-5,11,14-16,18-19H,1-2,6-7H2;1H/t11-,14-,15-,16-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 323.78 g/mol, XLogP of 1.17, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126963587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).