[(2S,3R,7R,9S,10R)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-9-yl] propanoate

C20H23NO6 — CID 162896692

IUPAC[(2S,3R,7R,9S,10R)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-9-yl] propanoate
SMILESCCC(=O)O[C@H]1C[C@H]2CCN(C)[C@H]2[C@@H]2c3cc4c(cc3C(=O)O[C@H]21)OCO4
InChIInChI=1S/C20H23NO6/c1-3-16(22)26-15-6-10-4-5-21(2)18(10)17-11-7-13-14(25-9-24-13)8-12(11)20(23)27-19(15)17/h7-8,10,15,17-19H,3-6,9H2,1-2H3/t10-,15+,17+,18-,19+/m1/s1
InChIKeyHDZLTIJNQKKGDY-GJZCBWIFSA-N
MW373.41 g/mol
LogP2.08
Rot. Bonds2

About [(2S,3R,7R,9S,10R)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-9-yl] propanoate

[(2S,3R,7R,9S,10R)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-9-yl] propanoate (PubChem CID 162896692) has the molecular formula C20H23NO6 and a molecular weight of 373.41 g/mol. Its IUPAC name is [(2S,3R,7R,9S,10R)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-9-yl] propanoate.

Molecular Properties

Compound Name[(2S,3R,7R,9S,10R)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-9-yl] propanoate
PubChem CID162896692
Molecular FormulaC20H23NO6
Molecular Weight373.41 g/mol
Exact Mass373.15
IUPAC Name[(2S,3R,7R,9S,10R)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-9-yl] propanoate
SMILESCCC(=O)O[C@H]1C[C@H]2CCN(C)[C@H]2[C@@H]2c3cc4c(cc3C(=O)O[C@H]21)OCO4
InChIInChI=1S/C20H23NO6/c1-3-16(22)26-15-6-10-4-5-21(2)18(10)17-11-7-13-14(25-9-24-13)8-12(11)20(23)27-19(15)17/h7-8,10,15,17-19H,3-6,9H2,1-2H3/t10-,15+,17+,18-,19+/m1/s1
InChIKeyHDZLTIJNQKKGDY-GJZCBWIFSA-N
XLogP2.08
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(2S,3R,7R,9S,10R)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-9-yl] propanoate with MolForge

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Related Compounds

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
5,9-dihydroxy-10-methoxy-1-methyl-2,3,3a,4,5,5a,11b,11c-octahydroisochromeno[3,4-g]indol-7-one
CID 162934362
[(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
(3aR,5R,6S,7S,7aS)-7-[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]-6-methoxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-ol
CID 162912440
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
(3aS,5R,6S,7S,7aS)-7-[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]-6-methoxy-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindol-5-ol
CID 162912439
(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
(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
(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,7S,9S,10R)-9-hydroxy-4-methyl-11,16,18-trioxa-4-azoniapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-12-one;2-hydroxy-2-oxoacetate
CID 139091949
[(1R,2R,3S,4R,4aR,11bR)-2,3,4-triacetyloxy-6-oxo-2,3,4,4a,5,11b-hexahydro-1H-[1,3]dioxolo[4,5-j]phenanthridin-1-yl] acetate
CID 56951274

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,7R,9S,10R)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-9-yl] propanoate?
The IUPAC name of [(2S,3R,7R,9S,10R)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-9-yl] propanoate (CID 162896692) is [(2S,3R,7R,9S,10R)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-9-yl] propanoate.
What is the SMILES notation for [(2S,3R,7R,9S,10R)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-9-yl] propanoate?
The canonical SMILES for [(2S,3R,7R,9S,10R)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-9-yl] propanoate is CCC(=O)O[C@H]1C[C@H]2CCN(C)[C@H]2[C@@H]2c3cc4c(cc3C(=O)O[C@H]21)OCO4.
What is the InChIKey of [(2S,3R,7R,9S,10R)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-9-yl] propanoate?
The InChIKey is HDZLTIJNQKKGDY-GJZCBWIFSA-N. The full InChI is InChI=1S/C20H23NO6/c1-3-16(22)26-15-6-10-4-5-21(2)18(10)17-11-7-13-14(25-9-24-13)8-12(11)20(23)27-19(15)17/h7-8,10,15,17-19H,3-6,9H2,1-2H3/t10-,15+,17+,18-,19+/m1/s1.
What are the key properties of [(2S,3R,7R,9S,10R)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-9-yl] propanoate?
[(2S,3R,7R,9S,10R)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-9-yl] propanoate has a molecular weight of 373.41 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,7R,9S,10R)-4-methyl-12-oxo-11,16,18-trioxa-4-azapentacyclo[11.7.0.02,10.03,7.015,19]icosa-1(20),13,15(19)-trien-9-yl] propanoate is sourced from PubChem (CID 162896692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).