(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

C38H50NO9P — CID 11239419

IUPAC(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
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]2OCCOCCN(CCCCP(=O)(c3ccccc3)c3ccccc3)CCOCCO[C@@H]12
InChIInChI=1S/C38H50NO9P/c1-41-38-36-35(34-33(47-38)29-46-37(48-34)30-13-5-2-6-14-30)44-26-24-42-22-20-39(21-23-43-25-27-45-36)19-11-12-28-49(40,31-15-7-3-8-16-31)32-17-9-4-10-18-32/h2-10,13-18,33-38H,11-12,19-29H2,1H3/t33-,34-,35+,36-,37-,38+/m1/s1
InChIKeyOSDBLGYDFFOOAW-BWMPUPLRSA-N
MW695.79 g/mol
LogP4.39
Rot. Bonds9

About (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

(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 (PubChem CID 11239419) has the molecular formula C38H50NO9P and a molecular weight of 695.79 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11239419
Molecular FormulaC38H50NO9P
Molecular Weight695.79 g/mol
Exact Mass695.32
IUPAC Name(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
SMILESCO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]2OCCOCCN(CCCCP(=O)(c3ccccc3)c3ccccc3)CCOCCO[C@@H]12
InChIInChI=1S/C38H50NO9P/c1-41-38-36-35(34-33(47-38)29-46-37(48-34)30-13-5-2-6-14-30)44-26-24-42-22-20-39(21-23-43-25-27-45-36)19-11-12-28-49(40,31-15-7-3-8-16-31)32-17-9-4-10-18-32/h2-10,13-18,33-38H,11-12,19-29H2,1H3/t33-,34-,35+,36-,37-,38+/m1/s1
InChIKeyOSDBLGYDFFOOAW-BWMPUPLRSA-N
XLogP4.39
TPSA94.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.79
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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
[(2S,6S)-6-methoxy-4-[[6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methyl]morpholin-2-yl]methanol
CID 134864928
N-diphenylphosphoryl-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-amine
CID 134970009
4-[(2R,4aR,6S,7S,8R,8aS)-6-methoxy-2-phenyl-7-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]morpholine
CID 10646814
(2S,3S,4aR,5R,7S,8R,8aS)-8-diethylsulfinamoyloxy-2,3,7-trimethoxy-2,3-dimethyl-5-(trityloxymethyl)-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxine
CID 21595965
(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
(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
N,N,2,6-tetramethyl-3-[6-methyl-5-(6-methyl-4-phenylmethoxy-5-trimethylsilyloxyoxan-2-yl)oxy-4-phenylmethoxyoxan-2-yl]oxyoxan-4-amine
CID 59942030

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H]2OCCOCCN(CCCCP(=O)(c3ccccc3)c3ccccc3)CCOCCO[C@@H]12.
What is the InChIKey of (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?
The InChIKey is OSDBLGYDFFOOAW-BWMPUPLRSA-N. The full InChI is InChI=1S/C38H50NO9P/c1-41-38-36-35(34-33(47-38)29-46-37(48-34)30-13-5-2-6-14-30)44-26-24-42-22-20-39(21-23-43-25-27-45-36)19-11-12-28-49(40,31-15-7-3-8-16-31)32-17-9-4-10-18-32/h2-10,13-18,33-38H,11-12,19-29H2,1H3/t33-,34-,35+,36-,37-,38+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 695.79 g/mol, XLogP of 4.39, 9 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)-8-(4-diphenylphosphorylbutyl)-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 11239419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).