(1R,14R)-5,11-dimethoxy-1-methyl-6-(methylamino)-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one

C21H27NO4 — CID 54533281

IUPAC(1R,14R)-5,11-dimethoxy-1-methyl-6-(methylamino)-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one
SMILESCCC[C@]12c3c4ccc(OC)c3O[C@@]1(C)C(=O)C=CC2(OC)C(NC)C4
InChIInChI=1S/C21H27NO4/c1-6-10-20-17-13-7-8-14(24-4)18(17)26-19(20,2)16(23)9-11-21(20,25-5)15(12-13)22-3/h7-9,11,15,22H,6,10,12H2,1-5H3/t15?,19-,20-,21?/m0/s1
InChIKeyYYAMFDHZVXIEFP-IJXDTGRPSA-N
MW357.45 g/mol
LogP2.55
Rot. Bonds5

About (1R,14R)-5,11-dimethoxy-1-methyl-6-(methylamino)-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one

(1R,14R)-5,11-dimethoxy-1-methyl-6-(methylamino)-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one (PubChem CID 54533281) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is (1R,14R)-5,11-dimethoxy-1-methyl-6-(methylamino)-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one.

Molecular Properties

Compound Name(1R,14R)-5,11-dimethoxy-1-methyl-6-(methylamino)-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one
PubChem CID54533281
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name(1R,14R)-5,11-dimethoxy-1-methyl-6-(methylamino)-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one
SMILESCCC[C@]12c3c4ccc(OC)c3O[C@@]1(C)C(=O)C=CC2(OC)C(NC)C4
InChIInChI=1S/C21H27NO4/c1-6-10-20-17-13-7-8-14(24-4)18(17)26-19(20,2)16(23)9-11-21(20,25-5)15(12-13)22-3/h7-9,11,15,22H,6,10,12H2,1-5H3/t15?,19-,20-,21?/m0/s1
InChIKeyYYAMFDHZVXIEFP-IJXDTGRPSA-N
XLogP2.55
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1R,14R)-5,11-dimethoxy-1-methyl-6-(methylamino)-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one with MolForge

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Related Compounds

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CID 124902167
(14S)-11-hydroxy-5-methoxy-6-(methylamino)-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-2-one
CID 54268600
(5R,13R,17S)-10,17-dimethoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-one
CID 163418907
(4R,7aR,12bR)-3-(cyclopropylmethyl)-9-methoxy-7a-methyl-4a-propoxy-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 69036845
(1R,5R,6S)-11-methoxy-14-methyl-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-ol
CID 134525959
(4R,7aR,12bR)-4a-ethoxy-9-methoxy-7a-methyl-3-(2-phenylethyl)-1,2,4,5,6,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 69040721
(4R,4aR,12bS)-5-ethyl-9-methoxy-3,6,6-trimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 57228519
(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
2-amino-11-methoxy-6-(methylamino)-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-8(13),9,11-trien-5-ol
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(4aR,10S,10aS)-4a-ethyl-5-hydroxy-2,6-dimethoxy-10-(methylamino)-1,2,4,9,10,10a-hexahydrophenanthren-3-one
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(1R,2S,6R,14R,15R,16S)-11,15-dimethoxy-16-methyl-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbaldehyde
CID 118983518
(1R,2S,6R,14R,15R,16R)-11,15-dimethoxy-16-methyl-13-oxahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carbaldehyde
CID 118983515

Frequently Asked Questions

What is the IUPAC name of (1R,14R)-5,11-dimethoxy-1-methyl-6-(methylamino)-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one?
The IUPAC name of (1R,14R)-5,11-dimethoxy-1-methyl-6-(methylamino)-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one (CID 54533281) is (1R,14R)-5,11-dimethoxy-1-methyl-6-(methylamino)-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one.
What is the SMILES notation for (1R,14R)-5,11-dimethoxy-1-methyl-6-(methylamino)-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one?
The canonical SMILES for (1R,14R)-5,11-dimethoxy-1-methyl-6-(methylamino)-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one is CCC[C@]12c3c4ccc(OC)c3O[C@@]1(C)C(=O)C=CC2(OC)C(NC)C4.
What is the InChIKey of (1R,14R)-5,11-dimethoxy-1-methyl-6-(methylamino)-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one?
The InChIKey is YYAMFDHZVXIEFP-IJXDTGRPSA-N. The full InChI is InChI=1S/C21H27NO4/c1-6-10-20-17-13-7-8-14(24-4)18(17)26-19(20,2)16(23)9-11-21(20,25-5)15(12-13)22-3/h7-9,11,15,22H,6,10,12H2,1-5H3/t15?,19-,20-,21?/m0/s1.
What are the key properties of (1R,14R)-5,11-dimethoxy-1-methyl-6-(methylamino)-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one?
(1R,14R)-5,11-dimethoxy-1-methyl-6-(methylamino)-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one has a molecular weight of 357.45 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,14R)-5,11-dimethoxy-1-methyl-6-(methylamino)-14-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one is sourced from PubChem (CID 54533281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).