[(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

C19H23NO6 — CID 23584538

IUPAC[(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
SMILESCC(=O)O[C@H]1CN2CCC[C@]23C[C@@H](O)[C@@H](O)[C@@H]3c2cc3c(cc21)OCO3
InChIInChI=1S/C19H23NO6/c1-10(21)26-16-8-20-4-2-3-19(20)7-13(22)18(23)17(19)12-6-15-14(5-11(12)16)24-9-25-15/h5-6,13,16-18,22-23H,2-4,7-9H2,1H3/t13-,16+,17+,18-,19-/m1/s1
InChIKeyAGESOQKNSYJOGM-CAEUUNHDSA-N
MW361.39 g/mol
LogP1.08
Rot. Bonds1

About [(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

[(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 (PubChem CID 23584538) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID23584538
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name[(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
SMILESCC(=O)O[C@H]1CN2CCC[C@]23C[C@@H](O)[C@@H](O)[C@@H]3c2cc3c(cc21)OCO3
InChIInChI=1S/C19H23NO6/c1-10(21)26-16-8-20-4-2-3-19(20)7-13(22)18(23)17(19)12-6-15-14(5-11(12)16)24-9-25-15/h5-6,13,16-18,22-23H,2-4,7-9H2,1H3/t13-,16+,17+,18-,19-/m1/s1
InChIKeyAGESOQKNSYJOGM-CAEUUNHDSA-N
XLogP1.08
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Related Compounds

(1R,11S,13R,15S)-13-methoxy-5,7,21-trioxa-19-azahexacyclo[11.7.1.02,10.04,8.011,15.015,19]henicosa-2,4(8),9-trien-12-ol
CID 71211771
(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
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CID 175665032
[(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
[(10aR,11R)-7,8,9,10,10a,11-hexahydro-[1,3]benzodioxolo[6,5-b]quinolizin-6-ium-11-yl] acetate chloride
CID 11120873
(6S,12R)-4-methoxy-16,18-dioxa-10-azapentacyclo[11.7.0.02,6.06,10.015,19]icosa-1(20),2,4,13,15(19)-pentaene-3,12-diol
CID 163090146
(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
(8R)-16,18-dioxa-4-azahexacyclo[11.7.0.02,9.04,8.08,12.015,19]icosa-1(20),13,15(19)-triene-2,10,11-triol
CID 138114019
(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
2,3-dihydroxybutanedioic acid;(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
CID 118470730
[(2R,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-yl] (2S)-2-hydroxypropanoate
CID 172915066
[(1S,17S,18R)-18-acetyloxy-11-oxo-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-trien-17-yl] acetate
CID 90662654

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1CN2CCC[C@]23C[C@@H](O)[C@@H](O)[C@@H]3c2cc3c(cc21)OCO3.
What is the InChIKey of [(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?
The InChIKey is AGESOQKNSYJOGM-CAEUUNHDSA-N. The full InChI is InChI=1S/C19H23NO6/c1-10(21)26-16-8-20-4-2-3-19(20)7-13(22)18(23)17(19)12-6-15-14(5-11(12)16)24-9-25-15/h5-6,13,16-18,22-23H,2-4,7-9H2,1H3/t13-,16+,17+,18-,19-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 361.39 g/mol, XLogP of 1.08, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 23584538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).