[(1S,5R,13S,14S,17R,19R)-10-methoxy-4-methyl-12,16-dioxa-4-azahexacyclo[9.8.1.01,13.05,19.07,20.014,17]icosa-7(20),8,10-trien-17-yl]methyl acetate

C22H27NO5 — CID 22826316

IUPAC[(1S,5R,13S,14S,17R,19R)-10-methoxy-4-methyl-12,16-dioxa-4-azahexacyclo[9.8.1.01,13.05,19.07,20.014,17]icosa-7(20),8,10-trien-17-yl]methyl acetate
SMILESCOc1ccc2c3c1O[C@H]1[C@@H]4CO[C@]4(COC(C)=O)C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIInChI=1S/C22H27NO5/c1-12(24)26-11-21-9-14-16-8-13-4-5-17(25-3)19-18(13)22(14,6-7-23(16)2)20(28-19)15(21)10-27-21/h4-5,14-16,20H,6-11H2,1-3H3/t14-,15-,16+,20-,21-,22-/m0/s1
InChIKeyLBPFUXGZICPUAO-UWXVGGGXSA-N
MW385.46 g/mol
LogP1.92
Rot. Bonds3

About [(1S,5R,13S,14S,17R,19R)-10-methoxy-4-methyl-12,16-dioxa-4-azahexacyclo[9.8.1.01,13.05,19.07,20.014,17]icosa-7(20),8,10-trien-17-yl]methyl acetate

[(1S,5R,13S,14S,17R,19R)-10-methoxy-4-methyl-12,16-dioxa-4-azahexacyclo[9.8.1.01,13.05,19.07,20.014,17]icosa-7(20),8,10-trien-17-yl]methyl acetate (PubChem CID 22826316) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is [(1S,5R,13S,14S,17R,19R)-10-methoxy-4-methyl-12,16-dioxa-4-azahexacyclo[9.8.1.01,13.05,19.07,20.014,17]icosa-7(20),8,10-trien-17-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,5R,13S,14S,17R,19R)-10-methoxy-4-methyl-12,16-dioxa-4-azahexacyclo[9.8.1.01,13.05,19.07,20.014,17]icosa-7(20),8,10-trien-17-yl]methyl acetate
PubChem CID22826316
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name[(1S,5R,13S,14S,17R,19R)-10-methoxy-4-methyl-12,16-dioxa-4-azahexacyclo[9.8.1.01,13.05,19.07,20.014,17]icosa-7(20),8,10-trien-17-yl]methyl acetate
SMILESCOc1ccc2c3c1O[C@H]1[C@@H]4CO[C@]4(COC(C)=O)C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIInChI=1S/C22H27NO5/c1-12(24)26-11-21-9-14-16-8-13-4-5-17(25-3)19-18(13)22(14,6-7-23(16)2)20(28-19)15(21)10-27-21/h4-5,14-16,20H,6-11H2,1-3H3/t14-,15-,16+,20-,21-,22-/m0/s1
InChIKeyLBPFUXGZICPUAO-UWXVGGGXSA-N
XLogP1.92
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,5R,13S,14S,17R,19R)-10-methoxy-4-methyl-12,16-dioxa-4-azahexacyclo[9.8.1.01,13.05,19.07,20.014,17]icosa-7(20),8,10-trien-17-yl]methyl acetate with MolForge

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Related Compounds

(1S,5R,13S,14S,17R,19R)-10-methoxy-4-methyl-12,16-dioxa-4-azahexacyclo[9.8.1.01,13.05,19.07,20.014,17]icosa-7(20),8,10-triene-17-carbaldehyde
CID 22826311
(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;acetic acid
CID 20833307
(12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 169451473
[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 24892850
(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;acetic acid
CID 23616866
(4R,4aR,12bS)-9-methoxy-3,6,6-trimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 57083384
(4R,6R,7S,7aR,12bS)-7,9-dimethoxy-3,6-dimethyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 163835156
(4R,4aR,7R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;2,3-dihydroxybutanedioic acid
CID 20833261
(4R,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 6327866
(4R,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 59571464
(6R,7R)-6-butyl-6-(hydroxymethyl)-9-methoxy-3-methyl-1,2,4,4a,5,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;hydrochloride
CID 52942996
(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol;2-acetyloxybenzoic acid
CID 67591997

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,13S,14S,17R,19R)-10-methoxy-4-methyl-12,16-dioxa-4-azahexacyclo[9.8.1.01,13.05,19.07,20.014,17]icosa-7(20),8,10-trien-17-yl]methyl acetate?
The IUPAC name of [(1S,5R,13S,14S,17R,19R)-10-methoxy-4-methyl-12,16-dioxa-4-azahexacyclo[9.8.1.01,13.05,19.07,20.014,17]icosa-7(20),8,10-trien-17-yl]methyl acetate (CID 22826316) is [(1S,5R,13S,14S,17R,19R)-10-methoxy-4-methyl-12,16-dioxa-4-azahexacyclo[9.8.1.01,13.05,19.07,20.014,17]icosa-7(20),8,10-trien-17-yl]methyl acetate.
What is the SMILES notation for [(1S,5R,13S,14S,17R,19R)-10-methoxy-4-methyl-12,16-dioxa-4-azahexacyclo[9.8.1.01,13.05,19.07,20.014,17]icosa-7(20),8,10-trien-17-yl]methyl acetate?
The canonical SMILES for [(1S,5R,13S,14S,17R,19R)-10-methoxy-4-methyl-12,16-dioxa-4-azahexacyclo[9.8.1.01,13.05,19.07,20.014,17]icosa-7(20),8,10-trien-17-yl]methyl acetate is COc1ccc2c3c1O[C@H]1[C@@H]4CO[C@]4(COC(C)=O)C[C@H]4[C@@H](C2)N(C)CC[C@@]341.
What is the InChIKey of [(1S,5R,13S,14S,17R,19R)-10-methoxy-4-methyl-12,16-dioxa-4-azahexacyclo[9.8.1.01,13.05,19.07,20.014,17]icosa-7(20),8,10-trien-17-yl]methyl acetate?
The InChIKey is LBPFUXGZICPUAO-UWXVGGGXSA-N. The full InChI is InChI=1S/C22H27NO5/c1-12(24)26-11-21-9-14-16-8-13-4-5-17(25-3)19-18(13)22(14,6-7-23(16)2)20(28-19)15(21)10-27-21/h4-5,14-16,20H,6-11H2,1-3H3/t14-,15-,16+,20-,21-,22-/m0/s1.
What are the key properties of [(1S,5R,13S,14S,17R,19R)-10-methoxy-4-methyl-12,16-dioxa-4-azahexacyclo[9.8.1.01,13.05,19.07,20.014,17]icosa-7(20),8,10-trien-17-yl]methyl acetate?
[(1S,5R,13S,14S,17R,19R)-10-methoxy-4-methyl-12,16-dioxa-4-azahexacyclo[9.8.1.01,13.05,19.07,20.014,17]icosa-7(20),8,10-trien-17-yl]methyl acetate has a molecular weight of 385.46 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,13S,14S,17R,19R)-10-methoxy-4-methyl-12,16-dioxa-4-azahexacyclo[9.8.1.01,13.05,19.07,20.014,17]icosa-7(20),8,10-trien-17-yl]methyl acetate is sourced from PubChem (CID 22826316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).