[(1R,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-11-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]-phenylmethanol

C31H35NO3 — CID 90207327

IUPAC[(1R,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-11-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]-phenylmethanol
SMILESCO[C@]12C=C[C@@]3(C[C@@H]1C(O)c1ccccc1)[C@H]1Cc4ccc(C)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIInChI=1S/C31H35NO3/c1-19-8-11-22-16-24-29-12-13-31(34-2,23(17-29)26(33)21-6-4-3-5-7-21)28-30(29,25(22)27(19)35-28)14-15-32(24)18-20-9-10-20/h3-8,11-13,20,23-24,26,28,33H,9-10,14-18H2,1-2H3/t23-,24-,26?,28-,29-,30+,31-/m1/s1
InChIKeyLRYAFLRZNDEBRA-KQAZURPDSA-N
MW469.63 g/mol
LogP4.73
Rot. Bonds5

About [(1R,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-11-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]-phenylmethanol

[(1R,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-11-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]-phenylmethanol (PubChem CID 90207327) has the molecular formula C31H35NO3 and a molecular weight of 469.63 g/mol. Its IUPAC name is [(1R,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-11-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]-phenylmethanol.

Molecular Properties

Compound Name[(1R,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-11-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]-phenylmethanol
PubChem CID90207327
Molecular FormulaC31H35NO3
Molecular Weight469.63 g/mol
Exact Mass469.26
IUPAC Name[(1R,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-11-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]-phenylmethanol
SMILESCO[C@]12C=C[C@@]3(C[C@@H]1C(O)c1ccccc1)[C@H]1Cc4ccc(C)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5
InChIInChI=1S/C31H35NO3/c1-19-8-11-22-16-24-29-12-13-31(34-2,23(17-29)26(33)21-6-4-3-5-7-21)28-30(29,25(22)27(19)35-28)14-15-32(24)18-20-9-10-20/h3-8,11-13,20,23-24,26,28,33H,9-10,14-18H2,1-2H3/t23-,24-,26?,28-,29-,30+,31-/m1/s1
InChIKeyLRYAFLRZNDEBRA-KQAZURPDSA-N
XLogP4.73
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-11-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]-phenylmethanol with MolForge

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Related Compounds

benzyl 2-[[[(1R,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]-phenylmethyl]amino]acetate
CID 90208154
(2S,15S,19R)-5-(cyclopropylmethyl)-19-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol
CID 71076276
(1R,2S,6R,15R)-5-(cyclopropylmethyl)-19-(2-hydroxypropan-2-yl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol
CID 67702563
(1R,2S,6S,16S)-5-(cyclopropylmethyl)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraene-16-carboxylic acid
CID 59939575
1-[(1R,2S,6R,14R,15R)-5-(cyclopropylmethyl)-15-methoxy-11-phenylmethoxy-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 151048922
1-[(1S,2R,6S,14S,15S,16R)-5-(cyclopropylmethyl)-15-methoxy-11-phenylmethoxy-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 166672854
[19-acetyl-5-(cyclopropylmethyl)-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-yl] acetate
CID 90799428
(1R,2S,6R,14R,15S,19R)-5-(cyclopropylmethyl)-19-[(R)-hydroxy(phenyl)methyl]-15-methoxy-19-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-11-ol
CID 71475844
(1R,2S,6R,19R)-5-(cyclopropylmethyl)-19-(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),9,11,16-tetraen-11-ol
CID 140615662
[(1S,2S,6R,14R,15R,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]-phenylmethanol
CID 90208386
1-[(1R,2S,6R,14R,15R,16S)-11-butoxy-5-(cyclopropylmethyl)-15-methoxy-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 157428330
(1S,2S,6R,14R,15R)-5-(cyclopropylmethyl)-15-methoxy-11-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene-16-carboxylic acid;hydrochloride
CID 159227860

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-11-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]-phenylmethanol?
The IUPAC name of [(1R,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-11-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]-phenylmethanol (CID 90207327) is [(1R,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-11-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]-phenylmethanol.
What is the SMILES notation for [(1R,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-11-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]-phenylmethanol?
The canonical SMILES for [(1R,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-11-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]-phenylmethanol is CO[C@]12C=C[C@@]3(C[C@@H]1C(O)c1ccccc1)[C@H]1Cc4ccc(C)c5c4[C@@]3(CCN1CC1CC1)[C@H]2O5.
What is the InChIKey of [(1R,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-11-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]-phenylmethanol?
The InChIKey is LRYAFLRZNDEBRA-KQAZURPDSA-N. The full InChI is InChI=1S/C31H35NO3/c1-19-8-11-22-16-24-29-12-13-31(34-2,23(17-29)26(33)21-6-4-3-5-7-21)28-30(29,25(22)27(19)35-28)14-15-32(24)18-20-9-10-20/h3-8,11-13,20,23-24,26,28,33H,9-10,14-18H2,1-2H3/t23-,24-,26?,28-,29-,30+,31-/m1/s1.
What are the key properties of [(1R,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-11-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]-phenylmethanol?
[(1R,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-11-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]-phenylmethanol has a molecular weight of 469.63 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-15-methoxy-11-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]-phenylmethanol is sourced from PubChem (CID 90207327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).