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

C26H35NO4 — CID 140673745

IUPAC1-[(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
SMILESCCCC(=O)[C@H]1C[C@@]23CCC1(OC)[C@@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@@H]3CC5
InChIInChI=1S/C26H35NO4/c1-5-6-18(28)17-15-24-11-12-26(17,30-4)23-25(24)13-14-27(2)20(24)10-8-16-7-9-19(29-3)22(31-23)21(16)25/h7,9,17,20,23H,5-6,8,10-15H2,1-4H3/t17-,20-,23-,24-,25+,26?/m1/s1
InChIKeyGYIZFJSMVCXWNF-ZRPREFJWSA-N
MW425.57 g/mol
LogP3.90
Rot. Bonds5

About 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

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 (PubChem CID 140673745) has the molecular formula C26H35NO4 and a molecular weight of 425.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID140673745
Molecular FormulaC26H35NO4
Molecular Weight425.57 g/mol
Exact Mass425.26
IUPAC Name1-[(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
SMILESCCCC(=O)[C@H]1C[C@@]23CCC1(OC)[C@@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@@H]3CC5
InChIInChI=1S/C26H35NO4/c1-5-6-18(28)17-15-24-11-12-26(17,30-4)23-25(24)13-14-27(2)20(24)10-8-16-7-9-19(29-3)22(31-23)21(16)25/h7,9,17,20,23H,5-6,8,10-15H2,1-4H3/t17-,20-,23-,24-,25+,26?/m1/s1
InChIKeyGYIZFJSMVCXWNF-ZRPREFJWSA-N
XLogP3.90
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
(1S,2S,6R,15R,16S,17R)-17-[(2S)-2-hydroxypentan-2-yl]-16-methoxy-5-methyl-14-oxa-5-azahexacyclo[14.2.2.12,9.01,6.02,15.013,21]henicosa-9(21),10,12-trien-12-ol
CID 118067386
(1S,2S,6R,15R,17R)-17-[(2S)-2-hydroxypentan-2-yl]-16-methoxy-5-methyl-14-oxa-5-azahexacyclo[14.2.2.12,9.01,6.02,15.013,21]henicosa-9(21),10,12-trien-12-ol
CID 140673743
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-[(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-[(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
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
(2R)-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-methylbutan-2-ol
CID 100957805
cyclopropyl-[(2S,6R,14R,15R,16R)-11,15-dimethoxy-16-methyl-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 118983522
(2S,6R)-11,15-dimethoxy-5-methyl-16-(phenylmethoxymethyl)-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-triene
CID 58296552

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(=O)[C@H]1C[C@@]23CCC1(OC)[C@@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@@H]3CC5.
What is the InChIKey of 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?
The InChIKey is GYIZFJSMVCXWNF-ZRPREFJWSA-N. The full InChI is InChI=1S/C26H35NO4/c1-5-6-18(28)17-15-24-11-12-26(17,30-4)23-25(24)13-14-27(2)20(24)10-8-16-7-9-19(29-3)22(31-23)21(16)25/h7,9,17,20,23H,5-6,8,10-15H2,1-4H3/t17-,20-,23-,24-,25+,26?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 425.57 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140673745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).