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

C22H27NO4 — CID 71175907

IUPAC1-[(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
SMILESCO[C@@]12CCC3(CC1C(C)=O)C1Cc4ccc(O)c5c4C3(CCN1C)C2O5
InChIInChI=1S/C22H27NO4/c1-12(24)14-11-20-6-7-22(14,26-3)19-21(20)8-9-23(2)16(20)10-13-4-5-15(25)18(27-19)17(13)21/h4-5,14,16,19,25H,6-11H2,1-3H3/t14?,16?,19?,20?,21?,22-/m0/s1
InChIKeyFORYHHDLYBTHJD-VYTUOFRKSA-N
MW369.46 g/mol
LogP2.43
Rot. Bonds2

About 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

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 (PubChem CID 71175907) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID71175907
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name1-[(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
SMILESCO[C@@]12CCC3(CC1C(C)=O)C1Cc4ccc(O)c5c4C3(CCN1C)C2O5
InChIInChI=1S/C22H27NO4/c1-12(24)14-11-20-6-7-22(14,26-3)19-21(20)8-9-23(2)16(20)10-13-4-5-15(25)18(27-19)17(13)21/h4-5,14,16,19,25H,6-11H2,1-3H3/t14?,16?,19?,20?,21?,22-/m0/s1
InChIKeyFORYHHDLYBTHJD-VYTUOFRKSA-N
XLogP2.43
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
(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,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
(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-[(4R,4aR,6S,7R,7aR,12bS)-4a-ethenyl-9-hydroxy-7-methoxy-3,7-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-6-yl]ethanone
CID 118930252
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
(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-(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
2-[(1R,2S,6R,14S,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-trien-16-yl]propan-2-ol
CID 98475293
cyclopropyl-[(1S,2S,6R,14R,15R,16S)-11-hydroxy-16-(2-hydroxy-3,3-dimethylbutan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-5-yl]methanone
CID 165366485

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@@]12CCC3(CC1C(C)=O)C1Cc4ccc(O)c5c4C3(CCN1C)C2O5.
What is the InChIKey of 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?
The InChIKey is FORYHHDLYBTHJD-VYTUOFRKSA-N. The full InChI is InChI=1S/C22H27NO4/c1-12(24)14-11-20-6-7-22(14,26-3)19-21(20)8-9-23(2)16(20)10-13-4-5-15(25)18(27-19)17(13)21/h4-5,14,16,19,25H,6-11H2,1-3H3/t14?,16?,19?,20?,21?,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 369.46 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71175907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).