(2S,3R,4S,6S)-3,4-dihydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-trien-9-one

C17H19NO5 — CID 11209315

IUPAC(2S,3R,4S,6S)-3,4-dihydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-trien-9-one
SMILESO=C1CC[C@]23C[C@H](O)[C@H](O)[C@H]2c2cc4c(cc2CCN13)OCO4
InChIInChI=1S/C17H19NO5/c19-11-7-17-3-1-14(20)18(17)4-2-9-5-12-13(23-8-22-12)6-10(9)15(17)16(11)21/h5-6,11,15-16,19,21H,1-4,7-8H2/t11-,15+,16-,17-/m0/s1
InChIKeyLJWYMYLWNQOVDE-FKSAFCJBSA-N
MW317.34 g/mol
LogP0.54
Rot. Bonds

About (2S,3R,4S,6S)-3,4-dihydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-trien-9-one

(2S,3R,4S,6S)-3,4-dihydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-trien-9-one (PubChem CID 11209315) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is (2S,3R,4S,6S)-3,4-dihydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-trien-9-one.

Molecular Properties

Compound Name(2S,3R,4S,6S)-3,4-dihydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-trien-9-one
PubChem CID11209315
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name(2S,3R,4S,6S)-3,4-dihydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-trien-9-one
SMILESO=C1CC[C@]23C[C@H](O)[C@H](O)[C@H]2c2cc4c(cc2CCN13)OCO4
InChIInChI=1S/C17H19NO5/c19-11-7-17-3-1-14(20)18(17)4-2-9-5-12-13(23-8-22-12)6-10(9)15(17)16(11)21/h5-6,11,15-16,19,21H,1-4,7-8H2/t11-,15+,16-,17-/m0/s1
InChIKeyLJWYMYLWNQOVDE-FKSAFCJBSA-N
XLogP0.54
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,3R,4S,6S)-3,4-dihydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-trien-9-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,4R,6R,12R)-3,4-dihydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-trien-12-yl] acetate
CID 23584538
(2S,4R,5R,7S,13R)-5,13-dihydroxy-3,17,19-trioxa-11-azahexacyclo[12.7.0.02,4.02,7.07,11.016,20]henicosa-1(21),14,16(20)-trien-10-one
CID 175665041
(1S,16S,19S)-19-hydroxy-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9-trien-14-one
CID 11748617
benzyl (2S,6R)-4,9-dioxo-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-triene-5-carboxylate
CID 101171929
benzyl (2R,5R,6R)-4,9-dioxo-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-triene-5-carboxylate
CID 101171933
[(2S,3S,6R)-3-hydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-4-yl] carbamate
CID 22214761
2,3-dihydroxy-7,8-dimethoxy-17,19-dioxa-11-azapentacyclo[12.7.0.03,11.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-10-one
CID 14355598
(2S,3R,6S)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol
CID 95566366
6,8-dioxa-13-azapentacyclo[11.7.0.01,17.03,11.05,9]icosa-3,5(9),10-trien-14-one
CID 558834
(1S,16S)-5,7-dioxa-13-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9-trien-14-one
CID 10957069
(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
(2S,3S,6R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),4,13,15(19)-tetraen-3-ol;propanedioic acid
CID 118471104

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,6S)-3,4-dihydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-trien-9-one?
The IUPAC name of (2S,3R,4S,6S)-3,4-dihydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-trien-9-one (CID 11209315) is (2S,3R,4S,6S)-3,4-dihydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-trien-9-one.
What is the SMILES notation for (2S,3R,4S,6S)-3,4-dihydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-trien-9-one?
The canonical SMILES for (2S,3R,4S,6S)-3,4-dihydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-trien-9-one is O=C1CC[C@]23C[C@H](O)[C@H](O)[C@H]2c2cc4c(cc2CCN13)OCO4.
What is the InChIKey of (2S,3R,4S,6S)-3,4-dihydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-trien-9-one?
The InChIKey is LJWYMYLWNQOVDE-FKSAFCJBSA-N. The full InChI is InChI=1S/C17H19NO5/c19-11-7-17-3-1-14(20)18(17)4-2-9-5-12-13(23-8-22-12)6-10(9)15(17)16(11)21/h5-6,11,15-16,19,21H,1-4,7-8H2/t11-,15+,16-,17-/m0/s1.
What are the key properties of (2S,3R,4S,6S)-3,4-dihydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-trien-9-one?
(2S,3R,4S,6S)-3,4-dihydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-trien-9-one has a molecular weight of 317.34 g/mol, XLogP of 0.54, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,6S)-3,4-dihydroxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),13,15(19)-trien-9-one is sourced from PubChem (CID 11209315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).