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

C28H46NO11P — CID 100980531

IUPAC(1R,15S,16R,21R,23S)-8-(2-diethoxyphosphorylethyl)-23-methoxy-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosane
SMILESCCOP(=O)(CCN1CCOCCO[C@@H]2[C@@H](OCCOCC1)[C@@H](OC)O[C@@H]1COC(c3ccccc3)O[C@@H]21)OCC
InChIInChI=1S/C28H46NO11P/c1-4-37-41(30,38-5-2)20-13-29-11-14-32-16-18-34-25-24-23(21-36-27(40-24)22-9-7-6-8-10-22)39-28(31-3)26(25)35-19-17-33-15-12-29/h6-10,23-28H,4-5,11-21H2,1-3H3/t23-,24-,25+,26-,27?,28+/m1/s1
InChIKeyHNQDQLJRWICSKR-GUONBBAESA-N
MW603.65 g/mol
LogP2.86
Rot. Bonds9

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

(1R,15S,16R,21R,23S)-8-(2-diethoxyphosphorylethyl)-23-methoxy-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosane (PubChem CID 100980531) has the molecular formula C28H46NO11P and a molecular weight of 603.65 g/mol. Its IUPAC name is (1R,15S,16R,21R,23S)-8-(2-diethoxyphosphorylethyl)-23-methoxy-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,21R,23S)-8-(2-diethoxyphosphorylethyl)-23-methoxy-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosane
PubChem CID100980531
Molecular FormulaC28H46NO11P
Molecular Weight603.65 g/mol
Exact Mass603.28
IUPAC Name(1R,15S,16R,21R,23S)-8-(2-diethoxyphosphorylethyl)-23-methoxy-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosane
SMILESCCOP(=O)(CCN1CCOCCO[C@@H]2[C@@H](OCCOCC1)[C@@H](OC)O[C@@H]1COC(c3ccccc3)O[C@@H]21)OCC
InChIInChI=1S/C28H46NO11P/c1-4-37-41(30,38-5-2)20-13-29-11-14-32-16-18-34-25-24-23(21-36-27(40-24)22-9-7-6-8-10-22)39-28(31-3)26(25)35-19-17-33-15-12-29/h6-10,23-28H,4-5,11-21H2,1-3H3/t23-,24-,25+,26-,27?,28+/m1/s1
InChIKeyHNQDQLJRWICSKR-GUONBBAESA-N
XLogP2.86
TPSA112.61 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.65
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

(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
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
(1R,15S,16R,18R,21R,23S)-23-methoxy-8-(2-methoxyethyl)-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosane
CID 101098856
(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
3-[(1S,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 102350054
(1R,15S,16R,21R,23S)-8-(diethoxyphosphorylmethyl)-23-methoxy-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosane
CID 100980533
(1R,15S,16R,21R,23S)-8-(5-diethoxyphosphorylpentyl)-23-methoxy-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosane
CID 100980534
(2S,3R,4S,6R)-3-[(4R,5S,6S)-4-methoxy-4,6-dimethyl-5-phenylmethoxyoxan-2-yl]oxy-N,N,2,6-tetramethyloxan-4-amine
CID 91309806
2-[2-[2-[[(6S,8aR)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]oxy]ethoxy]ethoxy]ethanamine
CID 177341707
(4aR,6S,7S,8S,8aR)-6-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 177341711
(2R,3R,4S,5R,6S)-2-(2-diethoxyphosphorylethyl)-6-methoxy-4,5-bis(methoxymethoxy)-3-phenylmethoxyoxane
CID 10413858
4-[(2R,4aR,6R,7S,8R,8aS)-6,7-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]morpholine
CID 10570850

Frequently Asked Questions

What is the IUPAC name of (1R,15S,16R,21R,23S)-8-(2-diethoxyphosphorylethyl)-23-methoxy-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,21R,23S)-8-(2-diethoxyphosphorylethyl)-23-methoxy-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosane (CID 100980531) is (1R,15S,16R,21R,23S)-8-(2-diethoxyphosphorylethyl)-23-methoxy-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,21R,23S)-8-(2-diethoxyphosphorylethyl)-23-methoxy-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,21R,23S)-8-(2-diethoxyphosphorylethyl)-23-methoxy-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosane is CCOP(=O)(CCN1CCOCCO[C@@H]2[C@@H](OCCOCC1)[C@@H](OC)O[C@@H]1COC(c3ccccc3)O[C@@H]21)OCC.
What is the InChIKey of (1R,15S,16R,21R,23S)-8-(2-diethoxyphosphorylethyl)-23-methoxy-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosane?
The InChIKey is HNQDQLJRWICSKR-GUONBBAESA-N. The full InChI is InChI=1S/C28H46NO11P/c1-4-37-41(30,38-5-2)20-13-29-11-14-32-16-18-34-25-24-23(21-36-27(40-24)22-9-7-6-8-10-22)39-28(31-3)26(25)35-19-17-33-15-12-29/h6-10,23-28H,4-5,11-21H2,1-3H3/t23-,24-,25+,26-,27?,28+/m1/s1.
What are the key properties of (1R,15S,16R,21R,23S)-8-(2-diethoxyphosphorylethyl)-23-methoxy-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosane?
(1R,15S,16R,21R,23S)-8-(2-diethoxyphosphorylethyl)-23-methoxy-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosane has a molecular weight of 603.65 g/mol, XLogP of 2.86, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,15S,16R,21R,23S)-8-(2-diethoxyphosphorylethyl)-23-methoxy-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosane is sourced from PubChem (CID 100980531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).