2-[(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-(2-phenylethyl)-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

C31H39NO4 — CID 23242417

IUPAC2-[(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-(2-phenylethyl)-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
SMILESCOc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4C(C)(C)O)[C@@H](C2)N(CCc2ccccc2)CC[C@]315
InChIInChI=1S/C31H39NO4/c1-28(2,33)23-19-29-13-14-31(23,35-4)27-30(29)15-17-32(16-12-20-8-6-5-7-9-20)24(29)18-21-10-11-22(34-3)26(36-27)25(21)30/h5-11,23-24,27,33H,12-19H2,1-4H3/t23-,24-,27-,29-,30+,31-/m1/s1
InChIKeyCYVDFPGVXDHFCX-HBWYFLCESA-N
MW489.66 g/mol
LogP4.52
Rot. Bonds6

About 2-[(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-(2-phenylethyl)-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

2-[(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-(2-phenylethyl)-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 (PubChem CID 23242417) has the molecular formula C31H39NO4 and a molecular weight of 489.66 g/mol. Its IUPAC name is 2-[(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-(2-phenylethyl)-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.

Molecular Properties

Compound Name2-[(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-(2-phenylethyl)-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
PubChem CID23242417
Molecular FormulaC31H39NO4
Molecular Weight489.66 g/mol
Exact Mass489.29
IUPAC Name2-[(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-(2-phenylethyl)-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
SMILESCOc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4C(C)(C)O)[C@@H](C2)N(CCc2ccccc2)CC[C@]315
InChIInChI=1S/C31H39NO4/c1-28(2,33)23-19-29-13-14-31(23,35-4)27-30(29)15-17-32(16-12-20-8-6-5-7-9-20)24(29)18-21-10-11-22(34-3)26(36-27)25(21)30/h5-11,23-24,27,33H,12-19H2,1-4H3/t23-,24-,27-,29-,30+,31-/m1/s1
InChIKeyCYVDFPGVXDHFCX-HBWYFLCESA-N
XLogP4.52
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.66
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-(2-phenylethyl)-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 with MolForge

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Related Compounds

2-[(1S,2S,6R,14R,15R,16S)-11,15-dimethoxy-5-(2-phenylethyl)-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 10458260
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
(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
(2S)-2-[(1S,2S,6R,14R,15S,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-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 122533227
(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,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
(1S,2S,6R,14R,15S,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-triene-11-carboxamide
CID 90452749

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-(2-phenylethyl)-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?
The IUPAC name of 2-[(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-(2-phenylethyl)-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 23242417) is 2-[(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-(2-phenylethyl)-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.
What is the SMILES notation for 2-[(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-(2-phenylethyl)-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?
The canonical SMILES for 2-[(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-(2-phenylethyl)-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 is COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4C(C)(C)O)[C@@H](C2)N(CCc2ccccc2)CC[C@]315.
What is the InChIKey of 2-[(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-(2-phenylethyl)-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?
The InChIKey is CYVDFPGVXDHFCX-HBWYFLCESA-N. The full InChI is InChI=1S/C31H39NO4/c1-28(2,33)23-19-29-13-14-31(23,35-4)27-30(29)15-17-32(16-12-20-8-6-5-7-9-20)24(29)18-21-10-11-22(34-3)26(36-27)25(21)30/h5-11,23-24,27,33H,12-19H2,1-4H3/t23-,24-,27-,29-,30+,31-/m1/s1.
What are the key properties of 2-[(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-(2-phenylethyl)-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?
2-[(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-(2-phenylethyl)-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 has a molecular weight of 489.66 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-5-(2-phenylethyl)-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 is sourced from PubChem (CID 23242417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).