(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

C23H31NO4 — CID 162652544

IUPAC(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
SMILESCO[C@]12CCC3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@]3(CCN1C)[C@@H]2O5
InChIInChI=1S/C23H31NO4/c1-20(2,26)15-12-21-7-8-23(15,27-4)19-22(21)9-10-24(3)16(21)11-13-5-6-14(25)18(28-19)17(13)22/h5-6,15-16,19,25-26H,7-12H2,1-4H3/t15-,16-,19+,21?,22-,23-/m1/s1
InChIKeyURIIOJFHFRUBEG-LEBBCELKSA-N
MW385.50 g/mol
LogP2.61
Rot. Bonds2

About (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

(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 (PubChem CID 162652544) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162652544
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Name(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
SMILESCO[C@]12CCC3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@]3(CCN1C)[C@@H]2O5
InChIInChI=1S/C23H31NO4/c1-20(2,26)15-12-21-7-8-23(15,27-4)19-22(21)9-10-24(3)16(21)11-13-5-6-14(25)18(28-19)17(13)22/h5-6,15-16,19,25-26H,7-12H2,1-4H3/t15-,16-,19+,21?,22-,23-/m1/s1
InChIKeyURIIOJFHFRUBEG-LEBBCELKSA-N
XLogP2.61
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
(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
(1S,2S,6R,14R,15R,16R)-16-(2-hydroxypropan-2-yl)-15-methoxy-5-prop-2-ynyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 10092939
(1S,2S,6R,14R,15R,16S)-16-(2-hydroxypropan-2-yl)-15-methoxy-5-prop-2-ynyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-ol
CID 11742252
(2S,16R)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-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-11-ol
CID 54152008
(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
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
(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
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,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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@]12CCC3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@]3(CCN1C)[C@@H]2O5.
What is the InChIKey of (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?
The InChIKey is URIIOJFHFRUBEG-LEBBCELKSA-N. The full InChI is InChI=1S/C23H31NO4/c1-20(2,26)15-12-21-7-8-23(15,27-4)19-22(21)9-10-24(3)16(21)11-13-5-6-14(25)18(28-19)17(13)22/h5-6,15-16,19,25-26H,7-12H2,1-4H3/t15-,16-,19+,21?,22-,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 385.50 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162652544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).