1-[(1S,2S,6R,14R,15S,16S)-15-methoxy-5,11-dimethyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]butan-1-one

C25H33NO3 — CID 58046847

IUPAC1-[(1S,2S,6R,14R,15S,16S)-15-methoxy-5,11-dimethyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]butan-1-one
SMILESCCCC(=O)[C@H]1C[C@@]23CC[C@@]1(OC)[C@@H]1Oc4c(C)ccc5c4[C@@]12CCN(C)[C@@H]3C5
InChIInChI=1S/C25H33NO3/c1-5-6-18(27)17-14-23-9-10-25(17,28-4)22-24(23)11-12-26(3)19(23)13-16-8-7-15(2)21(29-22)20(16)24/h7-8,17,19,22H,5-6,9-14H2,1-4H3/t17-,19-,22-,23-,24+,25+/m1/s1
InChIKeyCOQYQGYRRVMLOY-GTTGYYBWSA-N
MW395.54 g/mol
LogP3.81
Rot. Bonds4

About 1-[(1S,2S,6R,14R,15S,16S)-15-methoxy-5,11-dimethyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]butan-1-one

1-[(1S,2S,6R,14R,15S,16S)-15-methoxy-5,11-dimethyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]butan-1-one (PubChem CID 58046847) has the molecular formula C25H33NO3 and a molecular weight of 395.54 g/mol. Its IUPAC name is 1-[(1S,2S,6R,14R,15S,16S)-15-methoxy-5,11-dimethyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]butan-1-one.

Molecular Properties

Compound Name1-[(1S,2S,6R,14R,15S,16S)-15-methoxy-5,11-dimethyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]butan-1-one
PubChem CID58046847
Molecular FormulaC25H33NO3
Molecular Weight395.54 g/mol
Exact Mass395.25
IUPAC Name1-[(1S,2S,6R,14R,15S,16S)-15-methoxy-5,11-dimethyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]butan-1-one
SMILESCCCC(=O)[C@H]1C[C@@]23CC[C@@]1(OC)[C@@H]1Oc4c(C)ccc5c4[C@@]12CCN(C)[C@@H]3C5
InChIInChI=1S/C25H33NO3/c1-5-6-18(27)17-14-23-9-10-25(17,28-4)22-24(23)11-12-26(3)19(23)13-16-8-7-15(2)21(29-22)20(16)24/h7-8,17,19,22H,5-6,9-14H2,1-4H3/t17-,19-,22-,23-,24+,25+/m1/s1
InChIKeyCOQYQGYRRVMLOY-GTTGYYBWSA-N
XLogP3.81
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,2S,6R,14R,15S,16S)-15-methoxy-5,11-dimethyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]butan-1-one with MolForge

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Related Compounds

1-[(1S,2S,6R,15R,17S)-12,16-dimethoxy-5-methyl-14-oxa-5-azahexacyclo[14.2.2.12,9.01,6.02,15.013,21]henicosa-9(21),10,12-trien-17-yl]butan-1-one
CID 140673745
1-[(15S)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]ethanone
CID 71175907
(1S,2S,6R,14R,15S,16R)-16-[(2R)-2-hydroxypentan-2-yl]-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 58480455
1-[(1R,15R,16S)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone;1-[(1S,15R,16S)-11-hydroxy-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]ethanone;methanol;molecular hydrogen;palladium
CID 157134281
16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 59866305
1-[(1R,2S,6R,14R,15R,16S)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]butan-1-one
CID 118067384
(2R,6R,14S,15R,16R)-16-(2-hydroxypropan-2-yl)-15-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 162652544
1-[(1S,5R,14R,15S)-4-(cyclopropylmethyl)-14-methoxy-10-methyl-12-oxa-4-azahexacyclo[9.6.1.114,17.01,13.05,17.07,18]nonadeca-7(18),8,10-trien-15-yl]ethanone
CID 134222897
1-[(1S,2S,6R,14R,15R,16S)-11,15-dihydroxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]ethanone
CID 155083967
(2S)-2-[(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol
CID 13324137
2-[(2S,6R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-ol
CID 10433431
2-(11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl)-3,3-dimethylbutan-2-ol
CID 13324133

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,6R,14R,15S,16S)-15-methoxy-5,11-dimethyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]butan-1-one?
The IUPAC name of 1-[(1S,2S,6R,14R,15S,16S)-15-methoxy-5,11-dimethyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]butan-1-one (CID 58046847) is 1-[(1S,2S,6R,14R,15S,16S)-15-methoxy-5,11-dimethyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]butan-1-one.
What is the SMILES notation for 1-[(1S,2S,6R,14R,15S,16S)-15-methoxy-5,11-dimethyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]butan-1-one?
The canonical SMILES for 1-[(1S,2S,6R,14R,15S,16S)-15-methoxy-5,11-dimethyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]butan-1-one is CCCC(=O)[C@H]1C[C@@]23CC[C@@]1(OC)[C@@H]1Oc4c(C)ccc5c4[C@@]12CCN(C)[C@@H]3C5.
What is the InChIKey of 1-[(1S,2S,6R,14R,15S,16S)-15-methoxy-5,11-dimethyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]butan-1-one?
The InChIKey is COQYQGYRRVMLOY-GTTGYYBWSA-N. The full InChI is InChI=1S/C25H33NO3/c1-5-6-18(27)17-14-23-9-10-25(17,28-4)22-24(23)11-12-26(3)19(23)13-16-8-7-15(2)21(29-22)20(16)24/h7-8,17,19,22H,5-6,9-14H2,1-4H3/t17-,19-,22-,23-,24+,25+/m1/s1.
What are the key properties of 1-[(1S,2S,6R,14R,15S,16S)-15-methoxy-5,11-dimethyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]butan-1-one?
1-[(1S,2S,6R,14R,15S,16S)-15-methoxy-5,11-dimethyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]butan-1-one has a molecular weight of 395.54 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,6R,14R,15S,16S)-15-methoxy-5,11-dimethyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]butan-1-one is sourced from PubChem (CID 58046847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).