[(1S,4R,5S,8R,9S,11S,14R,15S,18R,19S)-15-acetyloxy-8,9,18,19-tetrahydroxy-2,12-dioxo-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosan-5-yl] acetate

C22H30N2O10 — CID 146167420

IUPAC[(1S,4R,5S,8R,9S,11S,14R,15S,18R,19S)-15-acetyloxy-8,9,18,19-tetrahydroxy-2,12-dioxo-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosan-5-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@H](O)[C@]2(O)C[C@H]3C(=O)N4[C@@H](C[C@@]5(O)[C@H](O)CC[C@H](OC(C)=O)[C@@H]45)C(=O)N3[C@H]12
InChIInChI=1S/C22H30N2O10/c1-9(25)33-13-3-5-15(27)21(31)7-11-20(30)24-12(19(29)23(11)17(13)21)8-22(32)16(28)6-4-14(18(22)24)34-10(2)26/h11-18,27-28,31-32H,3-8H2,1-2H3/t11-,12-,13-,14-,15+,16+,17+,18+,21+,22+/m0/s1
InChIKeyWGIBOROFMIZZBS-XWPZHZJZSA-N
MW482.49 g/mol
LogP-2.43
Rot. Bonds2

About [(1S,4R,5S,8R,9S,11S,14R,15S,18R,19S)-15-acetyloxy-8,9,18,19-tetrahydroxy-2,12-dioxo-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosan-5-yl] acetate

[(1S,4R,5S,8R,9S,11S,14R,15S,18R,19S)-15-acetyloxy-8,9,18,19-tetrahydroxy-2,12-dioxo-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosan-5-yl] acetate (PubChem CID 146167420) has the molecular formula C22H30N2O10 and a molecular weight of 482.49 g/mol. Its IUPAC name is [(1S,4R,5S,8R,9S,11S,14R,15S,18R,19S)-15-acetyloxy-8,9,18,19-tetrahydroxy-2,12-dioxo-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosan-5-yl] acetate.

Molecular Properties

Compound Name[(1S,4R,5S,8R,9S,11S,14R,15S,18R,19S)-15-acetyloxy-8,9,18,19-tetrahydroxy-2,12-dioxo-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosan-5-yl] acetate
PubChem CID146167420
Molecular FormulaC22H30N2O10
Molecular Weight482.49 g/mol
Exact Mass482.19
IUPAC Name[(1S,4R,5S,8R,9S,11S,14R,15S,18R,19S)-15-acetyloxy-8,9,18,19-tetrahydroxy-2,12-dioxo-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosan-5-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@H](O)[C@]2(O)C[C@H]3C(=O)N4[C@@H](C[C@@]5(O)[C@H](O)CC[C@H](OC(C)=O)[C@@H]45)C(=O)N3[C@H]12
InChIInChI=1S/C22H30N2O10/c1-9(25)33-13-3-5-15(27)21(31)7-11-20(30)24-12(19(29)23(11)17(13)21)8-22(32)16(28)6-4-14(18(22)24)34-10(2)26/h11-18,27-28,31-32H,3-8H2,1-2H3/t11-,12-,13-,14-,15+,16+,17+,18+,21+,22+/m0/s1
InChIKeyWGIBOROFMIZZBS-XWPZHZJZSA-N
XLogP-2.43
TPSA174.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 5-2.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [(1S,4R,5S,8R,9S,11S,14R,15S,18R,19S)-15-acetyloxy-8,9,18,19-tetrahydroxy-2,12-dioxo-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosan-5-yl] acetate with MolForge

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Related Compounds

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CID 68941344
[(1S,3R,4S)-3,4-diacetyloxycyclohexyl] acetate
CID 12026264
[(1R,2R,3R)-2,3-diaminocyclopentyl] acetate
CID 167445479
[(1S,2S,5S,6R)-6-methyl-2-bicyclo[3.3.1]nonanyl] acetate
CID 3086252
[(1S,2R)-2-acetyloxy-4-hydroxycyclopentyl] acetate
CID 67582047
[(1R,2R,5R,8R,8aR)-1,2-diacetyloxy-5-hydroxy-1,2,3,5,6,7,8,8a-octahydroindolizin-8-yl] acetate
CID 67707953
[(1R,2R)-2-chlorocyclobutyl] acetate
CID 54233991
1-azabicyclo[3.2.2]nonan-4-yl acetate
CID 118254768
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(2S,3R,4aR,6S,7S,8aR)-3-acetyloxy-6,7-dibromo-4a,8a-dihydroxy-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl] acetate
CID 101237346
[(1S,2S)-2-methylcyclopentyl] acetate
CID 22212873

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5S,8R,9S,11S,14R,15S,18R,19S)-15-acetyloxy-8,9,18,19-tetrahydroxy-2,12-dioxo-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosan-5-yl] acetate?
The IUPAC name of [(1S,4R,5S,8R,9S,11S,14R,15S,18R,19S)-15-acetyloxy-8,9,18,19-tetrahydroxy-2,12-dioxo-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosan-5-yl] acetate (CID 146167420) is [(1S,4R,5S,8R,9S,11S,14R,15S,18R,19S)-15-acetyloxy-8,9,18,19-tetrahydroxy-2,12-dioxo-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosan-5-yl] acetate.
What is the SMILES notation for [(1S,4R,5S,8R,9S,11S,14R,15S,18R,19S)-15-acetyloxy-8,9,18,19-tetrahydroxy-2,12-dioxo-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosan-5-yl] acetate?
The canonical SMILES for [(1S,4R,5S,8R,9S,11S,14R,15S,18R,19S)-15-acetyloxy-8,9,18,19-tetrahydroxy-2,12-dioxo-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosan-5-yl] acetate is CC(=O)O[C@H]1CC[C@@H](O)[C@]2(O)C[C@H]3C(=O)N4[C@@H](C[C@@]5(O)[C@H](O)CC[C@H](OC(C)=O)[C@@H]45)C(=O)N3[C@H]12.
What is the InChIKey of [(1S,4R,5S,8R,9S,11S,14R,15S,18R,19S)-15-acetyloxy-8,9,18,19-tetrahydroxy-2,12-dioxo-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosan-5-yl] acetate?
The InChIKey is WGIBOROFMIZZBS-XWPZHZJZSA-N. The full InChI is InChI=1S/C22H30N2O10/c1-9(25)33-13-3-5-15(27)21(31)7-11-20(30)24-12(19(29)23(11)17(13)21)8-22(32)16(28)6-4-14(18(22)24)34-10(2)26/h11-18,27-28,31-32H,3-8H2,1-2H3/t11-,12-,13-,14-,15+,16+,17+,18+,21+,22+/m0/s1.
What are the key properties of [(1S,4R,5S,8R,9S,11S,14R,15S,18R,19S)-15-acetyloxy-8,9,18,19-tetrahydroxy-2,12-dioxo-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosan-5-yl] acetate?
[(1S,4R,5S,8R,9S,11S,14R,15S,18R,19S)-15-acetyloxy-8,9,18,19-tetrahydroxy-2,12-dioxo-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosan-5-yl] acetate has a molecular weight of 482.49 g/mol, XLogP of -2.43, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5S,8R,9S,11S,14R,15S,18R,19S)-15-acetyloxy-8,9,18,19-tetrahydroxy-2,12-dioxo-3,13-diazapentacyclo[11.7.0.03,11.04,9.014,19]icosan-5-yl] acetate is sourced from PubChem (CID 146167420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).