(1R,2S,6R,14R,15R,19R)-19-benzyl-5,19-dimethyl-11-phenylmethoxy-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene

C36H37NO4 — CID 144582095

IUPAC(1R,2S,6R,14R,15R,19R)-19-benzyl-5,19-dimethyl-11-phenylmethoxy-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene
SMILESCN1CC[C@]23c4c5ccc(OCc6ccccc6)c4O[C@H]2[C@@]24C=C[C@@]3(CC2[C@@](C)(Cc2ccccc2)OCO4)[C@H]1C5
InChIInChI=1S/C36H37NO4/c1-33(20-24-9-5-3-6-10-24)28-21-34-15-16-36(28,40-23-39-33)32-35(34)17-18-37(2)29(34)19-26-13-14-27(31(41-32)30(26)35)38-22-25-11-7-4-8-12-25/h3-16,28-29,32H,17-23H2,1-2H3/t28?,29-,32-,33-,34-,35+,36-/m1/s1
InChIKeyZCFYLJWIIQSFEP-LBOAJHMWSA-N
MW547.70 g/mol
LogP5.85
Rot. Bonds5

About (1R,2S,6R,14R,15R,19R)-19-benzyl-5,19-dimethyl-11-phenylmethoxy-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene

(1R,2S,6R,14R,15R,19R)-19-benzyl-5,19-dimethyl-11-phenylmethoxy-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene (PubChem CID 144582095) has the molecular formula C36H37NO4 and a molecular weight of 547.70 g/mol. Its IUPAC name is (1R,2S,6R,14R,15R,19R)-19-benzyl-5,19-dimethyl-11-phenylmethoxy-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene.

Molecular Properties

Compound Name(1R,2S,6R,14R,15R,19R)-19-benzyl-5,19-dimethyl-11-phenylmethoxy-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene
PubChem CID144582095
Molecular FormulaC36H37NO4
Molecular Weight547.70 g/mol
Exact Mass547.27
IUPAC Name(1R,2S,6R,14R,15R,19R)-19-benzyl-5,19-dimethyl-11-phenylmethoxy-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene
SMILESCN1CC[C@]23c4c5ccc(OCc6ccccc6)c4O[C@H]2[C@@]24C=C[C@@]3(CC2[C@@](C)(Cc2ccccc2)OCO4)[C@H]1C5
InChIInChI=1S/C36H37NO4/c1-33(20-24-9-5-3-6-10-24)28-21-34-15-16-36(28,40-23-39-33)32-35(34)17-18-37(2)29(34)19-26-13-14-27(31(41-32)30(26)35)38-22-25-11-7-4-8-12-25/h3-16,28-29,32H,17-23H2,1-2H3/t28?,29-,32-,33-,34-,35+,36-/m1/s1
InChIKeyZCFYLJWIIQSFEP-LBOAJHMWSA-N
XLogP5.85
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,6R,14R,15R,19R)-19-benzyl-5,19-dimethyl-11-phenylmethoxy-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene with MolForge

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Related Compounds

(1S,2S,6R,14R,15R,19R,20R)-19-benzyl-5,19-dimethyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11-trien-11-ol;(1R,2S,6R,14R,15R,19R,20R)-19-benzyl-5,11,19-trimethyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene;methane
CID 158352720
(1R,2S,6R,14R,15R,19R,20R)-19-benzyl-5,11,19-trimethyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene;(1R,2S,6R,14R,15R,19R)-19-[(2R)-2-hydroxy-1-phenylpropan-2-yl]-5,11-dimethyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraen-15-ol;methane
CID 159742309
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
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
5-(cyclopropylmethyl)-19-ethyl-11-methoxy-19-methyl-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene
CID 123945288
(4'R,4'aS,7'aR)-4'a-methoxy-3'-methyl-9'-phenylmethoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]
CID 129172721
(4'aS,7'aR)-3'-methyl-9'-phenylmethoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 71150009
(4S,4aS,6R,7aR,12bS)-4a-hydroxy-3-methyl-9-phenylmethoxyspiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one
CID 15970504
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
11,15-dimethoxy-5-methyl-19-phenyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,16-tetraene
CID 75178921
[(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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,14R,15R,19R)-19-benzyl-5,19-dimethyl-11-phenylmethoxy-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene?
The IUPAC name of (1R,2S,6R,14R,15R,19R)-19-benzyl-5,19-dimethyl-11-phenylmethoxy-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene (CID 144582095) is (1R,2S,6R,14R,15R,19R)-19-benzyl-5,19-dimethyl-11-phenylmethoxy-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene.
What is the SMILES notation for (1R,2S,6R,14R,15R,19R)-19-benzyl-5,19-dimethyl-11-phenylmethoxy-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene?
The canonical SMILES for (1R,2S,6R,14R,15R,19R)-19-benzyl-5,19-dimethyl-11-phenylmethoxy-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene is CN1CC[C@]23c4c5ccc(OCc6ccccc6)c4O[C@H]2[C@@]24C=C[C@@]3(CC2[C@@](C)(Cc2ccccc2)OCO4)[C@H]1C5.
What is the InChIKey of (1R,2S,6R,14R,15R,19R)-19-benzyl-5,19-dimethyl-11-phenylmethoxy-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene?
The InChIKey is ZCFYLJWIIQSFEP-LBOAJHMWSA-N. The full InChI is InChI=1S/C36H37NO4/c1-33(20-24-9-5-3-6-10-24)28-21-34-15-16-36(28,40-23-39-33)32-35(34)17-18-37(2)29(34)19-26-13-14-27(31(41-32)30(26)35)38-22-25-11-7-4-8-12-25/h3-16,28-29,32H,17-23H2,1-2H3/t28?,29-,32-,33-,34-,35+,36-/m1/s1.
What are the key properties of (1R,2S,6R,14R,15R,19R)-19-benzyl-5,19-dimethyl-11-phenylmethoxy-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene?
(1R,2S,6R,14R,15R,19R)-19-benzyl-5,19-dimethyl-11-phenylmethoxy-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene has a molecular weight of 547.70 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,14R,15R,19R)-19-benzyl-5,19-dimethyl-11-phenylmethoxy-13,16,18-trioxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.015,20.012,24]tetracosa-8(24),9,11,22-tetraene is sourced from PubChem (CID 144582095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).