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

C25H39NO9 — CID 11477507

IUPAC3-[(1R,15S,16R,18R,21R,23S)-23-methoxy-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosan-8-yl]propan-1-ol
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]2OCCOCCN(CCCO)CCOCCO[C@@H]12
InChIInChI=1S/C25H39NO9/c1-28-25-23-22(21-20(34-25)18-33-24(35-21)19-6-3-2-4-7-19)31-16-14-29-12-9-26(8-5-11-27)10-13-30-15-17-32-23/h2-4,6-7,20-25,27H,5,8-18H2,1H3/t20-,21-,22+,23-,24-,25+/m1/s1
InChIKeyVRPMSBQENUUYGS-YHYVJRSVSA-N
MW497.59 g/mol
LogP0.97
Rot. Bonds5

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

3-[(1R,15S,16R,18R,21R,23S)-23-methoxy-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosan-8-yl]propan-1-ol (PubChem CID 11477507) has the molecular formula C25H39NO9 and a molecular weight of 497.59 g/mol. Its IUPAC name is 3-[(1R,15S,16R,18R,21R,23S)-23-methoxy-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosan-8-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(1R,15S,16R,18R,21R,23S)-23-methoxy-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosan-8-yl]propan-1-ol
PubChem CID11477507
Molecular FormulaC25H39NO9
Molecular Weight497.59 g/mol
Exact Mass497.26
IUPAC Name3-[(1R,15S,16R,18R,21R,23S)-23-methoxy-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosan-8-yl]propan-1-ol
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]2OCCOCCN(CCCO)CCOCCO[C@@H]12
InChIInChI=1S/C25H39NO9/c1-28-25-23-22(21-20(34-25)18-33-24(35-21)19-6-3-2-4-7-19)31-16-14-29-12-9-26(8-5-11-27)10-13-30-15-17-32-23/h2-4,6-7,20-25,27H,5,8-18H2,1H3/t20-,21-,22+,23-,24-,25+/m1/s1
InChIKeyVRPMSBQENUUYGS-YHYVJRSVSA-N
XLogP0.97
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

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CID 49866204
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CID 21573885
(2S,3S,4S,5S,6R)-2-(hydroxymethyl)-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(1-phenylpropoxy)oxan-2-yl]methoxy]oxane-3,4,5-triol
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(2S,4aR,7R,8R,8aR)-6-azido-8-[1-fluoroethyl-(methyldiazenyl)amino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
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(1R,15S,16R,18R,21R,23S)-8-(4-diphenylphosphorylbutyl)-23-methoxy-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosane
CID 11239419
(2R,4aR,6S,7R,8S,8aS)-8-azido-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
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(2R,4aR,6S,7R,8aS)-6-(3-methylbut-3-enyl)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 15203721
(2R,4aR,6S,7R,8R,8aS)-8-amino-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 21600155

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,15S,16R,18R,21R,23S)-23-methoxy-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosan-8-yl]propan-1-ol?
The IUPAC name of 3-[(1R,15S,16R,18R,21R,23S)-23-methoxy-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosan-8-yl]propan-1-ol (CID 11477507) is 3-[(1R,15S,16R,18R,21R,23S)-23-methoxy-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosan-8-yl]propan-1-ol.
What is the SMILES notation for 3-[(1R,15S,16R,18R,21R,23S)-23-methoxy-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosan-8-yl]propan-1-ol?
The canonical SMILES for 3-[(1R,15S,16R,18R,21R,23S)-23-methoxy-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosan-8-yl]propan-1-ol is CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]2OCCOCCN(CCCO)CCOCCO[C@@H]12.
What is the InChIKey of 3-[(1R,15S,16R,18R,21R,23S)-23-methoxy-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosan-8-yl]propan-1-ol?
The InChIKey is VRPMSBQENUUYGS-YHYVJRSVSA-N. The full InChI is InChI=1S/C25H39NO9/c1-28-25-23-22(21-20(34-25)18-33-24(35-21)19-6-3-2-4-7-19)31-16-14-29-12-9-26(8-5-11-27)10-13-30-15-17-32-23/h2-4,6-7,20-25,27H,5,8-18H2,1H3/t20-,21-,22+,23-,24-,25+/m1/s1.
What are the key properties of 3-[(1R,15S,16R,18R,21R,23S)-23-methoxy-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosan-8-yl]propan-1-ol?
3-[(1R,15S,16R,18R,21R,23S)-23-methoxy-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosan-8-yl]propan-1-ol has a molecular weight of 497.59 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,15S,16R,18R,21R,23S)-23-methoxy-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosan-8-yl]propan-1-ol is sourced from PubChem (CID 11477507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).