[(1R,14S,15R)-14-acetyloxy-13,17-dioxo-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl] acetate

C20H21NO8 — CID 139089575

IUPAC[(1R,14S,15R)-14-acetyloxy-13,17-dioxo-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)N2CC[C@@H](C(=O)C[C@H]1OC(C)=O)c1cc3c(cc1C2)OCO3
InChIInChI=1S/C20H21NO8/c1-10(22)28-18-7-15(24)13-3-4-21(20(25)19(18)29-11(2)23)8-12-5-16-17(6-14(12)13)27-9-26-16/h5-6,13,18-19H,3-4,7-9H2,1-2H3/t13-,18-,19+/m1/s1
InChIKeyLTFVLVGVUJITGM-ZNOIYHFQSA-N
MW403.39 g/mol
LogP1.07
Rot. Bonds2

About [(1R,14S,15R)-14-acetyloxy-13,17-dioxo-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl] acetate

[(1R,14S,15R)-14-acetyloxy-13,17-dioxo-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl] acetate (PubChem CID 139089575) has the molecular formula C20H21NO8 and a molecular weight of 403.39 g/mol. Its IUPAC name is [(1R,14S,15R)-14-acetyloxy-13,17-dioxo-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl] acetate.

Molecular Properties

Compound Name[(1R,14S,15R)-14-acetyloxy-13,17-dioxo-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl] acetate
PubChem CID139089575
Molecular FormulaC20H21NO8
Molecular Weight403.39 g/mol
Exact Mass403.13
IUPAC Name[(1R,14S,15R)-14-acetyloxy-13,17-dioxo-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl] acetate
SMILESCC(=O)O[C@@H]1C(=O)N2CC[C@@H](C(=O)C[C@H]1OC(C)=O)c1cc3c(cc1C2)OCO3
InChIInChI=1S/C20H21NO8/c1-10(22)28-18-7-15(24)13-3-4-21(20(25)19(18)29-11(2)23)8-12-5-16-17(6-14(12)13)27-9-26-16/h5-6,13,18-19H,3-4,7-9H2,1-2H3/t13-,18-,19+/m1/s1
InChIKeyLTFVLVGVUJITGM-ZNOIYHFQSA-N
XLogP1.07
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(1R,14S,15R)-14-acetyloxy-13,17-dioxo-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl] acetate with MolForge

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Related Compounds

[(1R,14S,15R)-15-[[(5aR,6S,8R,9R,9aS)-9-methoxy-8-methyl-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5]trioxepin-6-yl]oxy]-13,17-dioxo-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-trien-14-yl] acetate
CID 25025234
[(2R,3R,4S,5R,6R)-6-[[(1S,14S,15R)-14-acetyloxy-13,17-dioxo-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl]oxy]-3,4,5-trimethoxyoxan-2-yl]methyl acetate
CID 15376469
(1R)-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-triene-13,17-dione
CID 102210969
(1R,14S,15R)-14-hydroxy-15-[(2R,3R,4S,5S,6S)-6-(iodomethyl)-3,4,5-trimethoxyoxan-2-yl]oxy-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-triene-13,17-dione
CID 25025235
[(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
[(2S,3S,4aS,11bR)-3-acetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-2-yl] acetate
CID 102015672
[(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
[(1S,13S,16S,17R)-17-hydroxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-16-yl] acetate
CID 52937386
(1R,14S,18R,19S,21S)-16,16-dimethyl-5,7,15,17,20-pentaoxa-12-azahexacyclo[10.9.2.02,10.04,8.014,18.019,21]tricosa-2,4(8),9-trien-13-one
CID 11681976
[(1R,15S,16Z,17R,19R)-16-(trimethylsilylmethylidene)-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.015,19]nonadeca-2,4(8),9-trien-17-yl] acetate
CID 101208634
[(1R,13S,15S,16R,18S)-16-phenylmethoxy-5,7-dioxa-12-azapentacyclo[10.6.1.02,10.04,8.013,18]nonadeca-2,4(8),9-trien-15-yl] acetate
CID 10387460
[(10aR,11R)-7,8,9,10,10a,11-hexahydro-[1,3]benzodioxolo[6,5-b]quinolizin-6-ium-11-yl] acetate chloride
CID 11120873

Frequently Asked Questions

What is the IUPAC name of [(1R,14S,15R)-14-acetyloxy-13,17-dioxo-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl] acetate?
The IUPAC name of [(1R,14S,15R)-14-acetyloxy-13,17-dioxo-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl] acetate (CID 139089575) is [(1R,14S,15R)-14-acetyloxy-13,17-dioxo-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl] acetate.
What is the SMILES notation for [(1R,14S,15R)-14-acetyloxy-13,17-dioxo-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl] acetate?
The canonical SMILES for [(1R,14S,15R)-14-acetyloxy-13,17-dioxo-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl] acetate is CC(=O)O[C@@H]1C(=O)N2CC[C@@H](C(=O)C[C@H]1OC(C)=O)c1cc3c(cc1C2)OCO3.
What is the InChIKey of [(1R,14S,15R)-14-acetyloxy-13,17-dioxo-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl] acetate?
The InChIKey is LTFVLVGVUJITGM-ZNOIYHFQSA-N. The full InChI is InChI=1S/C20H21NO8/c1-10(22)28-18-7-15(24)13-3-4-21(20(25)19(18)29-11(2)23)8-12-5-16-17(6-14(12)13)27-9-26-16/h5-6,13,18-19H,3-4,7-9H2,1-2H3/t13-,18-,19+/m1/s1.
What are the key properties of [(1R,14S,15R)-14-acetyloxy-13,17-dioxo-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl] acetate?
[(1R,14S,15R)-14-acetyloxy-13,17-dioxo-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl] acetate has a molecular weight of 403.39 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,14S,15R)-14-acetyloxy-13,17-dioxo-5,7-dioxa-12-azatetracyclo[10.5.2.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl] acetate is sourced from PubChem (CID 139089575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).