(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

C31H52NO11P — CID 100980534

IUPAC(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
SMILESCCOP(=O)(CCCCCN1CCOCCO[C@@H]2[C@@H](OCCOCC1)[C@@H](OC)O[C@@H]1COC(c3ccccc3)O[C@@H]21)OCC
InChIInChI=1S/C31H52NO11P/c1-4-40-44(33,41-5-2)23-11-7-10-14-32-15-17-35-19-21-37-28-27-26(24-39-30(43-27)25-12-8-6-9-13-25)42-31(34-3)29(28)38-22-20-36-18-16-32/h6,8-9,12-13,26-31H,4-5,7,10-11,14-24H2,1-3H3/t26-,27-,28+,29-,30?,31+/m1/s1
InChIKeyITLHKBVUEQRBFX-HMQNZOLESA-N
MW645.73 g/mol
LogP4.03
Rot. Bonds12

About (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

(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 (PubChem CID 100980534) has the molecular formula C31H52NO11P and a molecular weight of 645.73 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID100980534
Molecular FormulaC31H52NO11P
Molecular Weight645.73 g/mol
Exact Mass645.33
IUPAC Name(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
SMILESCCOP(=O)(CCCCCN1CCOCCO[C@@H]2[C@@H](OCCOCC1)[C@@H](OC)O[C@@H]1COC(c3ccccc3)O[C@@H]21)OCC
InChIInChI=1S/C31H52NO11P/c1-4-40-44(33,41-5-2)23-11-7-10-14-32-15-17-35-19-21-37-28-27-26(24-39-30(43-27)25-12-8-6-9-13-25)42-31(34-3)29(28)38-22-20-36-18-16-32/h6,8-9,12-13,26-31H,4-5,7,10-11,14-24H2,1-3H3/t26-,27-,28+,29-,30?,31+/m1/s1
InChIKeyITLHKBVUEQRBFX-HMQNZOLESA-N
XLogP4.03
TPSA112.61 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.73
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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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-(2-diethoxyphosphorylethyl)-23-methoxy-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosane
CID 100980531
(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
(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
(7S,8R,8aR)-7,8-dimethoxy-2-phenyl-5-(4-phenylbutyl)-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine
CID 9822911
(7S,8R,8aR)-7,8-dimethoxy-2-phenyl-5-(6-phenylhexyl)-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine
CID 9824489
(7S,8R,8aR)-5-(4-cyclohexylbutyl)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine
CID 9866679
(7S,8R,8aR)-5-(5-cyclopentylpentyl)-7,8-dimethoxy-2-phenyl-4,4a,6,7,8,8a-hexahydro-[1,3]dioxino[5,4-b]pyridine
CID 9953780

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCOP(=O)(CCCCCN1CCOCCO[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-(5-diethoxyphosphorylpentyl)-23-methoxy-18-phenyl-2,5,11,14,17,19,22-heptaoxa-8-azatricyclo[13.8.0.016,21]tricosane?
The InChIKey is ITLHKBVUEQRBFX-HMQNZOLESA-N. The full InChI is InChI=1S/C31H52NO11P/c1-4-40-44(33,41-5-2)23-11-7-10-14-32-15-17-35-19-21-37-28-27-26(24-39-30(43-27)25-12-8-6-9-13-25)42-31(34-3)29(28)38-22-20-36-18-16-32/h6,8-9,12-13,26-31H,4-5,7,10-11,14-24H2,1-3H3/t26-,27-,28+,29-,30?,31+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 645.73 g/mol, XLogP of 4.03, 12 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-(5-diethoxyphosphorylpentyl)-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 100980534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).