(1R,2S,6R,14R,15R,19R)-19-[(2S)-2-hydroxybutan-2-yl]-11-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-15-ol

C24H31NO4 — CID 101001280

IUPAC(1R,2S,6R,14R,15R,19R)-19-[(2S)-2-hydroxybutan-2-yl]-11-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-15-ol
SMILESCC[C@](C)(O)[C@H]1C[C@@]23C=C[C@]1(O)[C@@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@@H]3C5
InChIInChI=1S/C24H31NO4/c1-5-21(2,26)16-13-22-8-9-24(16,27)20-23(22)10-11-25(3)17(22)12-14-6-7-15(28-4)19(29-20)18(14)23/h6-9,16-17,20,26-27H,5,10-13H2,1-4H3/t16-,17-,20-,21+,22-,23+,24-/m1/s1
InChIKeyITUNBKIWBALIEJ-LSVYRBPNSA-N
MW397.52 g/mol
LogP2.42
Rot. Bonds3

About (1R,2S,6R,14R,15R,19R)-19-[(2S)-2-hydroxybutan-2-yl]-11-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-15-ol

(1R,2S,6R,14R,15R,19R)-19-[(2S)-2-hydroxybutan-2-yl]-11-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-15-ol (PubChem CID 101001280) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is (1R,2S,6R,14R,15R,19R)-19-[(2S)-2-hydroxybutan-2-yl]-11-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-15-ol.

Molecular Properties

Compound Name(1R,2S,6R,14R,15R,19R)-19-[(2S)-2-hydroxybutan-2-yl]-11-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-15-ol
PubChem CID101001280
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Name(1R,2S,6R,14R,15R,19R)-19-[(2S)-2-hydroxybutan-2-yl]-11-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-15-ol
SMILESCC[C@](C)(O)[C@H]1C[C@@]23C=C[C@]1(O)[C@@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@@H]3C5
InChIInChI=1S/C24H31NO4/c1-5-21(2,26)16-13-22-8-9-24(16,27)20-23(22)10-11-25(3)17(22)12-14-6-7-15(28-4)19(29-20)18(14)23/h6-9,16-17,20,26-27H,5,10-13H2,1-4H3/t16-,17-,20-,21+,22-,23+,24-/m1/s1
InChIKeyITUNBKIWBALIEJ-LSVYRBPNSA-N
XLogP2.42
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,6R,14R,15R,19R)-19-[(2S)-2-hydroxybutan-2-yl]-11-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-15-ol with MolForge

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Related Compounds

(2S,6R,14R,15S)-19-(2-hydroxyheptan-2-yl)-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-11,15-diol
CID 3057652
5-(cyclopropylmethyl)-19-(2-hydroxypropan-2-yl)-11-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-15-ol
CID 53461497
2-[(1S,14S,15S)-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]pentan-2-ol;oxalic acid
CID 42606273
CID 59939569
CID 59939569
(2S)-2-[(2R,6R,14S,15R,16R)-15-ethoxy-11-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]-4-phenylbutan-2-ol
CID 162661351
2-[(2S)-11,15-dimethoxy-5,16-dimethyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]propan-2-ol
CID 163005413
[(1R,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),9,11,18-tetraen-16-yl]methanamine
CID 23631378
ethyl (1R,2S,6S,14R,15S,16R)-11,15-dimethoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxylate
CID 124902158
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
1-[(1R,2S,6R,14R,15S,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]ethanone
CID 13324122
1-[(1S,2S,6R,14S,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),9,11,18-tetraen-16-yl]ethanone
CID 98475102
1-[(2S)-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]ethanol
CID 59888095

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,14R,15R,19R)-19-[(2S)-2-hydroxybutan-2-yl]-11-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-15-ol?
The IUPAC name of (1R,2S,6R,14R,15R,19R)-19-[(2S)-2-hydroxybutan-2-yl]-11-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-15-ol (CID 101001280) is (1R,2S,6R,14R,15R,19R)-19-[(2S)-2-hydroxybutan-2-yl]-11-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-15-ol.
What is the SMILES notation for (1R,2S,6R,14R,15R,19R)-19-[(2S)-2-hydroxybutan-2-yl]-11-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-15-ol?
The canonical SMILES for (1R,2S,6R,14R,15R,19R)-19-[(2S)-2-hydroxybutan-2-yl]-11-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-15-ol is CC[C@](C)(O)[C@H]1C[C@@]23C=C[C@]1(O)[C@@H]1Oc4c(OC)ccc5c4[C@@]12CCN(C)[C@@H]3C5.
What is the InChIKey of (1R,2S,6R,14R,15R,19R)-19-[(2S)-2-hydroxybutan-2-yl]-11-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-15-ol?
The InChIKey is ITUNBKIWBALIEJ-LSVYRBPNSA-N. The full InChI is InChI=1S/C24H31NO4/c1-5-21(2,26)16-13-22-8-9-24(16,27)20-23(22)10-11-25(3)17(22)12-14-6-7-15(28-4)19(29-20)18(14)23/h6-9,16-17,20,26-27H,5,10-13H2,1-4H3/t16-,17-,20-,21+,22-,23+,24-/m1/s1.
What are the key properties of (1R,2S,6R,14R,15R,19R)-19-[(2S)-2-hydroxybutan-2-yl]-11-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-15-ol?
(1R,2S,6R,14R,15R,19R)-19-[(2S)-2-hydroxybutan-2-yl]-11-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-15-ol has a molecular weight of 397.52 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,14R,15R,19R)-19-[(2S)-2-hydroxybutan-2-yl]-11-methoxy-5-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-15-ol is sourced from PubChem (CID 101001280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).