(1R,15S,16R,18R,21R,23S)-23-methoxy-8-(3-methoxypropyl)-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosane

C26H41NO9 — CID 101254092

IUPAC(1R,15S,16R,18R,21R,23S)-23-methoxy-8-(3-methoxypropyl)-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosane
SMILESCOCCCN1CCOCCO[C@@H]2[C@@H](OCCOCC1)[C@@H](OC)O[C@@H]1CO[C@@H](c3ccccc3)O[C@@H]21
InChIInChI=1S/C26H41NO9/c1-28-12-6-9-27-10-13-30-15-17-32-23-22-21(19-34-25(36-22)20-7-4-3-5-8-20)35-26(29-2)24(23)33-18-16-31-14-11-27/h3-5,7-8,21-26H,6,9-19H2,1-2H3/t21-,22-,23+,24-,25-,26+/m1/s1
InChIKeyDXQRWQKVMGHUAV-GOOFPYJASA-N
MW511.61 g/mol
LogP1.63
Rot. Bonds6

About (1R,15S,16R,18R,21R,23S)-23-methoxy-8-(3-methoxypropyl)-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosane

(1R,15S,16R,18R,21R,23S)-23-methoxy-8-(3-methoxypropyl)-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosane (PubChem CID 101254092) has the molecular formula C26H41NO9 and a molecular weight of 511.61 g/mol. Its IUPAC name is (1R,15S,16R,18R,21R,23S)-23-methoxy-8-(3-methoxypropyl)-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosane.

Molecular Properties

Compound Name(1R,15S,16R,18R,21R,23S)-23-methoxy-8-(3-methoxypropyl)-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosane
PubChem CID101254092
Molecular FormulaC26H41NO9
Molecular Weight511.61 g/mol
Exact Mass511.28
IUPAC Name(1R,15S,16R,18R,21R,23S)-23-methoxy-8-(3-methoxypropyl)-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosane
SMILESCOCCCN1CCOCCO[C@@H]2[C@@H](OCCOCC1)[C@@H](OC)O[C@@H]1CO[C@@H](c3ccccc3)O[C@@H]21
InChIInChI=1S/C26H41NO9/c1-28-12-6-9-27-10-13-30-15-17-32-23-22-21(19-34-25(36-22)20-7-4-3-5-8-20)35-26(29-2)24(23)33-18-16-31-14-11-27/h3-5,7-8,21-26H,6,9-19H2,1-2H3/t21-,22-,23+,24-,25-,26+/m1/s1
InChIKeyDXQRWQKVMGHUAV-GOOFPYJASA-N
XLogP1.63
TPSA86.31 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.61
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1R,15S,16R,18R,21R,23S)-23-methoxy-8-(3-methoxypropyl)-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosane with MolForge

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Related Compounds

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CID 15954357
N-(6-methoxy-8-methyl-2-phenyl-4a,6,7,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-8-yl)acetamide
CID 384394
6-Methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-amine
CID 326201
6,7,8-Trimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 302240
(2R,4aR,6S,7S,8S,8aS)-8-azido-7-fluoro-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 21586038
(6S,8aR)-6,7,8-trimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 71027550
6,8-Dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 360950
Methyl 4,6-O-benzylidene-2,3-di(O-methyl)-alpha-D-glucopyranoside
CID 99711
(2S,3R,4R)-6-[(2R,3S,5R,6S)-2-(azidomethyl)-6-methyl-5-phenylmethoxyoxan-3-yl]oxy-3-fluoro-4-methoxy-2,4-dimethyloxane
CID 60076895
6-Methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 273775
(4aR,6S,8aS)-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 13379423
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CID 10884783

Frequently Asked Questions

What is the IUPAC name of (1R,15S,16R,18R,21R,23S)-23-methoxy-8-(3-methoxypropyl)-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosane?
The IUPAC name of (1R,15S,16R,18R,21R,23S)-23-methoxy-8-(3-methoxypropyl)-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosane (CID 101254092) is (1R,15S,16R,18R,21R,23S)-23-methoxy-8-(3-methoxypropyl)-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosane.
What is the SMILES notation for (1R,15S,16R,18R,21R,23S)-23-methoxy-8-(3-methoxypropyl)-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosane?
The canonical SMILES for (1R,15S,16R,18R,21R,23S)-23-methoxy-8-(3-methoxypropyl)-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosane is COCCCN1CCOCCO[C@@H]2[C@@H](OCCOCC1)[C@@H](OC)O[C@@H]1CO[C@@H](c3ccccc3)O[C@@H]21.
What is the InChIKey of (1R,15S,16R,18R,21R,23S)-23-methoxy-8-(3-methoxypropyl)-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosane?
The InChIKey is DXQRWQKVMGHUAV-GOOFPYJASA-N. The full InChI is InChI=1S/C26H41NO9/c1-28-12-6-9-27-10-13-30-15-17-32-23-22-21(19-34-25(36-22)20-7-4-3-5-8-20)35-26(29-2)24(23)33-18-16-31-14-11-27/h3-5,7-8,21-26H,6,9-19H2,1-2H3/t21-,22-,23+,24-,25-,26+/m1/s1.
What are the key properties of (1R,15S,16R,18R,21R,23S)-23-methoxy-8-(3-methoxypropyl)-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosane?
(1R,15S,16R,18R,21R,23S)-23-methoxy-8-(3-methoxypropyl)-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosane has a molecular weight of 511.61 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,15S,16R,18R,21R,23S)-23-methoxy-8-(3-methoxypropyl)-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosane is sourced from PubChem (CID 101254092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).