(2S,9S,10S)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one;hydrobromide

C17H18BrNO5 — CID 154730606

IUPAC(2S,9S,10S)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one;hydrobromide
SMILESBr.CN1CCC2=C[C@H](O)[C@H]3OC(=O)c4cc5c(cc4[C@H]3C21)OCO5
InChIInChI=1S/C17H17NO5.BrH/c1-18-3-2-8-4-11(19)16-14(15(8)18)9-5-12-13(22-7-21-12)6-10(9)17(20)23-16;/h4-6,11,14-16,19H,2-3,7H2,1H3;1H/t11-,14-,15?,16+;/m0./s1
InChIKeyJXIXDPWKBCBXEY-XCIKPZSDSA-N
MW396.24 g/mol
LogP1.62
Rot. Bonds

About (2S,9S,10S)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one;hydrobromide

(2S,9S,10S)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one;hydrobromide (PubChem CID 154730606) has the molecular formula C17H18BrNO5 and a molecular weight of 396.24 g/mol. Its IUPAC name is (2S,9S,10S)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one;hydrobromide.

Molecular Properties

Compound Name(2S,9S,10S)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one;hydrobromide
PubChem CID154730606
Molecular FormulaC17H18BrNO5
Molecular Weight396.24 g/mol
Exact Mass395.04
IUPAC Name(2S,9S,10S)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one;hydrobromide
SMILESBr.CN1CCC2=C[C@H](O)[C@H]3OC(=O)c4cc5c(cc4[C@H]3C21)OCO5
InChIInChI=1S/C17H17NO5.BrH/c1-18-3-2-8-4-11(19)16-14(15(8)18)9-5-12-13(22-7-21-12)6-10(9)17(20)23-16;/h4-6,11,14-16,19H,2-3,7H2,1H3;1H/t11-,14-,15?,16+;/m0./s1
InChIKeyJXIXDPWKBCBXEY-XCIKPZSDSA-N
XLogP1.62
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.24
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9-hydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one
CID 580552
(2R,3R,9S,10R)-9-methoxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one
CID 6571569
(2S,3S,9S,10R)-9-methoxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one
CID 162653943
(5S,5aR,11bS,11cS)-9,10-dihydroxy-1,5-dimethyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one;(2S,3S,9S,10R)-4,9-dimethyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one;[(2S,3S,9S,10S)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-9-yl] acetate
CID 167657428
(2R,3R,9R,10R)-9-hydroxy-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one
CID 138534228
(2S,3R,9S,10R)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azoniapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one
CID 8016283
(5R)-5-[(5S)-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-5H-furo[3,4-f][1,3]benzodioxol-7-one
CID 11728284
(2R,3R,9S,10R)-2,9-dihydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one
CID 25208285
9-methoxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-12-one
CID 78077216
ethane;4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-12-one
CID 142432390
6-(5-hydroxy-1-methyl-2,3,5,6,7,7a-hexahydroindol-7-yl)-1,3-benzodioxole-5-carboxylic acid
CID 163016971
(5aR,11bS,11cR)-9,10-dimethoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one
CID 162936543

Frequently Asked Questions

What is the IUPAC name of (2S,9S,10S)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one;hydrobromide?
The IUPAC name of (2S,9S,10S)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one;hydrobromide (CID 154730606) is (2S,9S,10S)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one;hydrobromide.
What is the SMILES notation for (2S,9S,10S)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one;hydrobromide?
The canonical SMILES for (2S,9S,10S)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one;hydrobromide is Br.CN1CCC2=C[C@H](O)[C@H]3OC(=O)c4cc5c(cc4[C@H]3C21)OCO5.
What is the InChIKey of (2S,9S,10S)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one;hydrobromide?
The InChIKey is JXIXDPWKBCBXEY-XCIKPZSDSA-N. The full InChI is InChI=1S/C17H17NO5.BrH/c1-18-3-2-8-4-11(19)16-14(15(8)18)9-5-12-13(22-7-21-12)6-10(9)17(20)23-16;/h4-6,11,14-16,19H,2-3,7H2,1H3;1H/t11-,14-,15?,16+;/m0./s1.
What are the key properties of (2S,9S,10S)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one;hydrobromide?
(2S,9S,10S)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one;hydrobromide has a molecular weight of 396.24 g/mol, XLogP of 1.62, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,9S,10S)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),7,13,15(19)-tetraen-12-one;hydrobromide is sourced from PubChem (CID 154730606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).