[(2R)-3-[methoxy-[(2R,3R,5S,6R)-3,4,5-trihydroxy-2,6-bis[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate

C114H157O23P — CID 10820437

IUPAC[(2R)-3-[methoxy-[(2R,3R,5S,6R)-3,4,5-trihydroxy-2,6-bis[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC)OC1[C@H](O[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H](O)C(O)[C@H](O)[C@H]1O[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C114H157O23P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-56-74-99(115)124-84-96(132-100(116)75-57-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)85-131-138(120,121-3)137-110-106(135-113-111(129-82-94-70-52-38-53-71-94)108(127-80-92-66-48-36-49-67-92)104(125-78-90-62-44-34-45-63-90)97(133-113)86-122-76-88-58-40-32-41-59-88)102(118)101(117)103(119)107(110)136-114-112(130-83-95-72-54-39-55-73-95)109(128-81-93-68-50-37-51-69-93)105(126-79-91-64-46-35-47-65-91)98(134-114)87-123-77-89-60-42-33-43-61-89/h32-55,58-73,96-98,101-114,117-119H,4-31,56-57,74-87H2,1-3H3/t96-,97-,98-,101?,102-,103+,104-,105-,106-,107-,108+,109+,110?,111+,112+,113-,114-,138+/m1/s1
InChIKeyNISHHFNDVDNYLM-QKBWXDJVSA-N
MW1926.46 g/mol
LogP23.38
Rot. Bonds71

About [(2R)-3-[methoxy-[(2R,3R,5S,6R)-3,4,5-trihydroxy-2,6-bis[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate

[(2R)-3-[methoxy-[(2R,3R,5S,6R)-3,4,5-trihydroxy-2,6-bis[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate (PubChem CID 10820437) has the molecular formula C114H157O23P and a molecular weight of 1926.46 g/mol. Its IUPAC name is [(2R)-3-[methoxy-[(2R,3R,5S,6R)-3,4,5-trihydroxy-2,6-bis[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate.

Molecular Properties

Compound Name[(2R)-3-[methoxy-[(2R,3R,5S,6R)-3,4,5-trihydroxy-2,6-bis[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
PubChem CID10820437
Molecular FormulaC114H157O23P
Molecular Weight1926.46 g/mol
Exact Mass1925.09
IUPAC Name[(2R)-3-[methoxy-[(2R,3R,5S,6R)-3,4,5-trihydroxy-2,6-bis[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC)OC1[C@H](O[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H](O)C(O)[C@H](O)[C@H]1O[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C114H157O23P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-56-74-99(115)124-84-96(132-100(116)75-57-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)85-131-138(120,121-3)137-110-106(135-113-111(129-82-94-70-52-38-53-71-94)108(127-80-92-66-48-36-49-67-92)104(125-78-90-62-44-34-45-63-90)97(133-113)86-122-76-88-58-40-32-41-59-88)102(118)101(117)103(119)107(110)136-114-112(130-83-95-72-54-39-55-73-95)109(128-81-93-68-50-37-51-69-93)105(126-79-91-64-46-35-47-65-91)98(134-114)87-123-77-89-60-42-33-43-61-89/h32-55,58-73,96-98,101-114,117-119H,4-31,56-57,74-87H2,1-3H3/t96-,97-,98-,101?,102-,103+,104-,105-,106-,107-,108+,109+,110?,111+,112+,113-,114-,138+/m1/s1
InChIKeyNISHHFNDVDNYLM-QKBWXDJVSA-N
XLogP23.38
TPSA268.81 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds71
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001926.46
LogP ≤ 523.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze [(2R)-3-[methoxy-[(2R,3R,5S,6R)-3,4,5-trihydroxy-2,6-bis[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate 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

[(2R,3R,4R,5S,6R)-6-[(1R,2R,3R,4S,5R,6R)-2-[[(2R)-3-hexadecanoyloxy-2-hexadecoxypropoxy]-phenylmethoxyphosphoryl]oxy-4,5,6-tris(phenylmethoxy)-3-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxycyclohexyl]oxy-5-hydroxy-3,4-bis(phenylmethoxy)oxan-2-yl]methyl hexadecanoate
CID 56595179
2,3-di(octadecanoyloxy)propyl 2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyethyl phosphate
CID 59819498
[(2R)-2-octanoyloxy-3-[phenylmethoxy-[(2S,3R,5S,6S)-3,4,5-tris[bis(phenylmethoxy)phosphoryloxy]-2,6-bis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxypropyl] octanoate
CID 44605633
[(2R)-1-[2-bromoethoxy(phenylmethoxy)phosphoryl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-2-yl] hexadecanoate
CID 10677736
[(2R)-3-[1,3-bis[[(2S,3S,4S,5R,6R)-3-acetyloxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-yloxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 56595436
[(2S)-3-[[4,5-bis[bis(phenylmethoxy)phosphoryloxy]-2-hydroxy-3,6-bis(phenylmethoxy)cyclohexyl]oxy-phenylmethoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 46176279
[(2R)-3-[[(2S,3S,5R,6S)-3,5-bis[bis(phenylmethoxy)phosphoryloxy]-2,4,6-tris(methoxymethoxy)cyclohexyl]oxy-methoxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 11147639
[(2S)-2-hexadecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 10534046
[(2S)-2-henicosanoyloxy-4-[(2S,3S,4R,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]butyl] henicosanoate
CID 11263367
[(2S)-1-[2-bromoethoxy(chloro)phosphoryl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-2-yl] hexadecanoate
CID 10606107
[(2R)-1-[2-bromoethoxy(chloro)phosphoryl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropan-2-yl] hexadecanoate
CID 10581957
[(2S)-3-[[(2R,3R,5S,6R)-4-bis(phenylmethoxy)phosphoryloxy-3,5-bis(phenylmethoxy)-2,6-bis(phenylmethoxymethoxy)cyclohexyl]oxy-(2-cyanoethoxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 10630365

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[methoxy-[(2R,3R,5S,6R)-3,4,5-trihydroxy-2,6-bis[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?
The IUPAC name of [(2R)-3-[methoxy-[(2R,3R,5S,6R)-3,4,5-trihydroxy-2,6-bis[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate (CID 10820437) is [(2R)-3-[methoxy-[(2R,3R,5S,6R)-3,4,5-trihydroxy-2,6-bis[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate.
What is the SMILES notation for [(2R)-3-[methoxy-[(2R,3R,5S,6R)-3,4,5-trihydroxy-2,6-bis[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?
The canonical SMILES for [(2R)-3-[methoxy-[(2R,3R,5S,6R)-3,4,5-trihydroxy-2,6-bis[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OC)OC1[C@H](O[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@H](O)C(O)[C@H](O)[C@H]1O[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [(2R)-3-[methoxy-[(2R,3R,5S,6R)-3,4,5-trihydroxy-2,6-bis[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?
The InChIKey is NISHHFNDVDNYLM-QKBWXDJVSA-N. The full InChI is InChI=1S/C114H157O23P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-56-74-99(115)124-84-96(132-100(116)75-57-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)85-131-138(120,121-3)137-110-106(135-113-111(129-82-94-70-52-38-53-71-94)108(127-80-92-66-48-36-49-67-92)104(125-78-90-62-44-34-45-63-90)97(133-113)86-122-76-88-58-40-32-41-59-88)102(118)101(117)103(119)107(110)136-114-112(130-83-95-72-54-39-55-73-95)109(128-81-93-68-50-37-51-69-93)105(126-79-91-64-46-35-47-65-91)98(134-114)87-123-77-89-60-42-33-43-61-89/h32-55,58-73,96-98,101-114,117-119H,4-31,56-57,74-87H2,1-3H3/t96-,97-,98-,101?,102-,103+,104-,105-,106-,107-,108+,109+,110?,111+,112+,113-,114-,138+/m1/s1.
What are the key properties of [(2R)-3-[methoxy-[(2R,3R,5S,6R)-3,4,5-trihydroxy-2,6-bis[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate?
[(2R)-3-[methoxy-[(2R,3R,5S,6R)-3,4,5-trihydroxy-2,6-bis[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate has a molecular weight of 1926.46 g/mol, XLogP of 23.38, 71 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[methoxy-[(2R,3R,5S,6R)-3,4,5-trihydroxy-2,6-bis[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate is sourced from PubChem (CID 10820437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).