1-[(1R,6R,14R,15R,16S)-15-methoxy-5-methyl-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

C29H31NO4 — CID 139374336

IUPAC1-[(1R,6R,14R,15R,16S)-15-methoxy-5-methyl-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
SMILESCO[C@]12C=C[C@@]3(C[C@@H]1C(C)=O)[C@H]1Cc4ccc(OCc5ccccc5)c5c4C3(CCN1C)[C@H]2O5
InChIInChI=1S/C29H31NO4/c1-18(31)21-16-27-11-12-29(21,32-3)26-28(27)13-14-30(2)23(27)15-20-9-10-22(25(34-26)24(20)28)33-17-19-7-5-4-6-8-19/h4-12,21,23,26H,13-17H2,1-3H3/t21-,23-,26-,27-,28?,29-/m1/s1
InChIKeyYUAMOTVQCHPCBV-LRYXXGMHSA-N
MW457.57 g/mol
LogP4.07
Rot. Bonds5

About 1-[(1R,6R,14R,15R,16S)-15-methoxy-5-methyl-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

1-[(1R,6R,14R,15R,16S)-15-methoxy-5-methyl-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 (PubChem CID 139374336) has the molecular formula C29H31NO4 and a molecular weight of 457.57 g/mol. Its IUPAC name is 1-[(1R,6R,14R,15R,16S)-15-methoxy-5-methyl-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.

Molecular Properties

Compound Name1-[(1R,6R,14R,15R,16S)-15-methoxy-5-methyl-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
PubChem CID139374336
Molecular FormulaC29H31NO4
Molecular Weight457.57 g/mol
Exact Mass457.23
IUPAC Name1-[(1R,6R,14R,15R,16S)-15-methoxy-5-methyl-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
SMILESCO[C@]12C=C[C@@]3(C[C@@H]1C(C)=O)[C@H]1Cc4ccc(OCc5ccccc5)c5c4C3(CCN1C)[C@H]2O5
InChIInChI=1S/C29H31NO4/c1-18(31)21-16-27-11-12-29(21,32-3)26-28(27)13-14-30(2)23(27)15-20-9-10-22(25(34-26)24(20)28)33-17-19-7-5-4-6-8-19/h4-12,21,23,26H,13-17H2,1-3H3/t21-,23-,26-,27-,28?,29-/m1/s1
InChIKeyYUAMOTVQCHPCBV-LRYXXGMHSA-N
XLogP4.07
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(1R,6R,14R,15R,16S)-15-methoxy-5-methyl-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1R,6R,14R,15R)-15-methoxy-5-methyl-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 139374094
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
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,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]ethanone
CID 129023747
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-[(1R,2S,6R,14R,15R)-11-butoxy-15-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]ethanone
CID 90266956
1-[(1R,2S,6R,14R,15R,16S)-11-(hydroxymethyl)-15-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]ethanone
CID 153302331
[(1R,2S,6R,14R,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]-phenylmethanone
CID 138756679
(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-tetraene-16-carboxylic acid;hydrochloride
CID 166597391
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
(1R,2S,6R,14R,15R,16S)-N'-acetyl-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-carbohydrazide
CID 73352911

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,6R,14R,15R,16S)-15-methoxy-5-methyl-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?
The IUPAC name of 1-[(1R,6R,14R,15R,16S)-15-methoxy-5-methyl-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 139374336) is 1-[(1R,6R,14R,15R,16S)-15-methoxy-5-methyl-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.
What is the SMILES notation for 1-[(1R,6R,14R,15R,16S)-15-methoxy-5-methyl-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?
The canonical SMILES for 1-[(1R,6R,14R,15R,16S)-15-methoxy-5-methyl-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 is CO[C@]12C=C[C@@]3(C[C@@H]1C(C)=O)[C@H]1Cc4ccc(OCc5ccccc5)c5c4C3(CCN1C)[C@H]2O5.
What is the InChIKey of 1-[(1R,6R,14R,15R,16S)-15-methoxy-5-methyl-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?
The InChIKey is YUAMOTVQCHPCBV-LRYXXGMHSA-N. The full InChI is InChI=1S/C29H31NO4/c1-18(31)21-16-27-11-12-29(21,32-3)26-28(27)13-14-30(2)23(27)15-20-9-10-22(25(34-26)24(20)28)33-17-19-7-5-4-6-8-19/h4-12,21,23,26H,13-17H2,1-3H3/t21-,23-,26-,27-,28?,29-/m1/s1.
What are the key properties of 1-[(1R,6R,14R,15R,16S)-15-methoxy-5-methyl-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?
1-[(1R,6R,14R,15R,16S)-15-methoxy-5-methyl-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 has a molecular weight of 457.57 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,6R,14R,15R,16S)-15-methoxy-5-methyl-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 is sourced from PubChem (CID 139374336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).