[(1R,13R)-11-acetyloxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-18-yl] acetate

C21H25NO7 — CID 22213283

IUPAC[(1R,13R)-11-acetyloxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-18-yl] acetate
SMILESCOC1CC[C@]23c4cc5c(cc4C(OC(C)=O)N(CC2OC(C)=O)[C@@H]3C1)OCO5
InChIInChI=1S/C21H25NO7/c1-11(23)28-19-9-22-18-6-13(25-3)4-5-21(18,19)15-8-17-16(26-10-27-17)7-14(15)20(22)29-12(2)24/h7-8,13,18-20H,4-6,9-10H2,1-3H3/t13?,18-,19?,20?,21-/m1/s1
InChIKeyNHQMPDIMAYNVRY-WGRJCWOFSA-N
MW403.43 g/mol
LogP2.04
Rot. Bonds3

About [(1R,13R)-11-acetyloxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-18-yl] acetate

[(1R,13R)-11-acetyloxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-18-yl] acetate (PubChem CID 22213283) has the molecular formula C21H25NO7 and a molecular weight of 403.43 g/mol. Its IUPAC name is [(1R,13R)-11-acetyloxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-18-yl] acetate.

Molecular Properties

Compound Name[(1R,13R)-11-acetyloxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-18-yl] acetate
PubChem CID22213283
Molecular FormulaC21H25NO7
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC Name[(1R,13R)-11-acetyloxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-18-yl] acetate
SMILESCOC1CC[C@]23c4cc5c(cc4C(OC(C)=O)N(CC2OC(C)=O)[C@@H]3C1)OCO5
InChIInChI=1S/C21H25NO7/c1-11(23)28-19-9-22-18-6-13(25-3)4-5-21(18,19)15-8-17-16(26-10-27-17)7-14(15)20(22)29-12(2)24/h7-8,13,18-20H,4-6,9-10H2,1-3H3/t13?,18-,19?,20?,21-/m1/s1
InChIKeyNHQMPDIMAYNVRY-WGRJCWOFSA-N
XLogP2.04
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(1R,13R)-11-acetyloxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-18-yl] acetate with MolForge

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Related Compounds

[(1S,11S,13S,15R,18R)-18-hydroxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-11-yl] acetate
CID 102484899
(1R,11S,13R,16S,17S)-11-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-triene-16,17-diol
CID 162966368
(1S,13S,15R,18R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-18-ol
CID 163038655
(19-hydroxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl) acetate
CID 163027618
[(1S,13S,15S,18S)-11-(4-bromobenzoyl)oxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] 4-bromobenzoate
CID 70689004
17-chloro-11,15-dimethoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-16-ol
CID 630363
[(1S,13R)-17-acetyloxy-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-15-yl] acetate
CID 22213304
[(1R,13R)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] acetate
CID 22213266
[(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
(1S,13S,15R,18S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,18-diol
CID 165367463
(1R,13S,15S)-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraene-11,18-diol
CID 21148541
[(1R,13R,15S,18R)-18-hydroxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-15-yl] acetate
CID 162963526

Frequently Asked Questions

What is the IUPAC name of [(1R,13R)-11-acetyloxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-18-yl] acetate?
The IUPAC name of [(1R,13R)-11-acetyloxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-18-yl] acetate (CID 22213283) is [(1R,13R)-11-acetyloxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-18-yl] acetate.
What is the SMILES notation for [(1R,13R)-11-acetyloxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-18-yl] acetate?
The canonical SMILES for [(1R,13R)-11-acetyloxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-18-yl] acetate is COC1CC[C@]23c4cc5c(cc4C(OC(C)=O)N(CC2OC(C)=O)[C@@H]3C1)OCO5.
What is the InChIKey of [(1R,13R)-11-acetyloxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-18-yl] acetate?
The InChIKey is NHQMPDIMAYNVRY-WGRJCWOFSA-N. The full InChI is InChI=1S/C21H25NO7/c1-11(23)28-19-9-22-18-6-13(25-3)4-5-21(18,19)15-8-17-16(26-10-27-17)7-14(15)20(22)29-12(2)24/h7-8,13,18-20H,4-6,9-10H2,1-3H3/t13?,18-,19?,20?,21-/m1/s1.
What are the key properties of [(1R,13R)-11-acetyloxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-18-yl] acetate?
[(1R,13R)-11-acetyloxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-18-yl] acetate has a molecular weight of 403.43 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,13R)-11-acetyloxy-15-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-18-yl] acetate is sourced from PubChem (CID 22213283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).