[(1S,2S,3R,4R,5S,6R)-2,3,4,5-tetrakis[bis(propanoyloxymethoxy)phosphoryloxy]-6-octoxycyclohexyl] butanoate

C50H86O35P4 — CID 10148804

IUPAC[(1S,2S,3R,4R,5S,6R)-2,3,4,5-tetrakis[bis(propanoyloxymethoxy)phosphoryloxy]-6-octoxycyclohexyl] butanoate
SMILESCCCCCCCCO[C@@H]1[C@H](OC(=O)CCC)[C@H](OP(=O)(OCOC(=O)CC)OCOC(=O)CC)[C@@H](OP(=O)(OCOC(=O)CC)OCOC(=O)CC)[C@H](OP(=O)(OCOC(=O)CC)OCOC(=O)CC)[C@H]1OP(=O)(OCOC(=O)CC)OCOC(=O)CC
InChIInChI=1S/C50H86O35P4/c1-11-21-22-23-24-25-27-64-45-46(81-44(59)26-12-2)48(83-87(61,75-30-67-38(53)15-5)76-31-68-39(54)16-6)50(85-89(63,79-34-71-42(57)19-9)80-35-72-43(58)20-10)49(84-88(62,77-32-69-40(55)17-7)78-33-70-41(56)18-8)47(45)82-86(60,73-28-65-36(51)13-3)74-29-66-37(52)14-4/h45-50H,11-35H2,1-10H3/t45-,46+,47+,48+,49-,50-/m1/s1
InChIKeySVJGGWZOTSJMCQ-RMTIMQEASA-N
MW1371.10 g/mol
LogP8.85
Rot. Bonds51

About [(1S,2S,3R,4R,5S,6R)-2,3,4,5-tetrakis[bis(propanoyloxymethoxy)phosphoryloxy]-6-octoxycyclohexyl] butanoate

[(1S,2S,3R,4R,5S,6R)-2,3,4,5-tetrakis[bis(propanoyloxymethoxy)phosphoryloxy]-6-octoxycyclohexyl] butanoate (PubChem CID 10148804) has the molecular formula C50H86O35P4 and a molecular weight of 1371.10 g/mol. Its IUPAC name is [(1S,2S,3R,4R,5S,6R)-2,3,4,5-tetrakis[bis(propanoyloxymethoxy)phosphoryloxy]-6-octoxycyclohexyl] butanoate.

Molecular Properties

Compound Name[(1S,2S,3R,4R,5S,6R)-2,3,4,5-tetrakis[bis(propanoyloxymethoxy)phosphoryloxy]-6-octoxycyclohexyl] butanoate
PubChem CID10148804
Molecular FormulaC50H86O35P4
Molecular Weight1371.10 g/mol
Exact Mass1370.39
IUPAC Name[(1S,2S,3R,4R,5S,6R)-2,3,4,5-tetrakis[bis(propanoyloxymethoxy)phosphoryloxy]-6-octoxycyclohexyl] butanoate
SMILESCCCCCCCCO[C@@H]1[C@H](OC(=O)CCC)[C@H](OP(=O)(OCOC(=O)CC)OCOC(=O)CC)[C@@H](OP(=O)(OCOC(=O)CC)OCOC(=O)CC)[C@H](OP(=O)(OCOC(=O)CC)OCOC(=O)CC)[C@H]1OP(=O)(OCOC(=O)CC)OCOC(=O)CC
InChIInChI=1S/C50H86O35P4/c1-11-21-22-23-24-25-27-64-45-46(81-44(59)26-12-2)48(83-87(61,75-30-67-38(53)15-5)76-31-68-39(54)16-6)50(85-89(63,79-34-71-42(57)19-9)80-35-72-43(58)20-10)49(84-88(62,77-32-69-40(55)17-7)78-33-70-41(56)18-8)47(45)82-86(60,73-28-65-36(51)13-3)74-29-66-37(52)14-4/h45-50H,11-35H2,1-10H3/t45-,46+,47+,48+,49-,50-/m1/s1
InChIKeySVJGGWZOTSJMCQ-RMTIMQEASA-N
XLogP8.85
TPSA424.97 Ų
H-Bond Donors
H-Bond Acceptors35
Rotatable Bonds51
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001371.10
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(1S,2S,3R,4R,5S,6R)-2,3,4,5-tetrakis[bis(propanoyloxymethoxy)phosphoryloxy]-6-octoxycyclohexyl] butanoate 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

[(1S,2R,3S,4S,5R,6S)-2,3,4,5-tetrakis[bis(acetyloxymethoxy)phosphoryloxy]-6-butanoyloxycyclohexyl] butanoate
CID 18394285
[(1R,2S,3R,4S,5S,6S)-2,4,5-tris[bis(acetyloxymethoxy)phosphoryloxy]-3,6-di(butanoyloxy)cyclohexyl] butanoate
CID 87739999
[(1S,2R,3R,4R,5S,6R)-2,5-di(butanoyloxy)-3,4,6-triphosphonooxycyclohexyl] butanoate
CID 87872743
[[(1R,2S,3R,4R,5S,6R)-3,4-bis[bis(butanoyloxymethoxy)phosphoryloxy]-2,5,6-trihydroxycyclohexyl]oxy-(butanoyloxymethoxy)phosphoryl]oxymethyl butanoate
CID 10486214
[(1S,2R,3S,4S,5R,6R)-2,3-dibutoxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate
CID 18394293
hydroxymethyl-[(1S,2R,4S,5R)-2,3,4-trihexoxy-5,6-bis[[hydroxy(hydroxymethyl)phosphoryl]oxy]cyclohexyl]oxyphosphinic acid
CID 87476517
pentadecyl butanoate
CID 560582
[(1R,2S)-2-hexadecanoyloxy-3-(phosphonooxymethyl)cyclopropyl] hexadecanoate
CID 102354179
butane;dodecyl butanoate
CID 91569021
2-hydroxyethyl propanoate;pentan-1-ol
CID 174862419
pentasodium;[2,3,4-tri(hexanoyloxy)-5-[hydroxy(oxido)phosphoryl]oxy-6-phosphonatooxycyclohexyl] phosphate
CID 112758561
pentyl propanoate;hydrofluoride
CID 174645674

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4R,5S,6R)-2,3,4,5-tetrakis[bis(propanoyloxymethoxy)phosphoryloxy]-6-octoxycyclohexyl] butanoate?
The IUPAC name of [(1S,2S,3R,4R,5S,6R)-2,3,4,5-tetrakis[bis(propanoyloxymethoxy)phosphoryloxy]-6-octoxycyclohexyl] butanoate (CID 10148804) is [(1S,2S,3R,4R,5S,6R)-2,3,4,5-tetrakis[bis(propanoyloxymethoxy)phosphoryloxy]-6-octoxycyclohexyl] butanoate.
What is the SMILES notation for [(1S,2S,3R,4R,5S,6R)-2,3,4,5-tetrakis[bis(propanoyloxymethoxy)phosphoryloxy]-6-octoxycyclohexyl] butanoate?
The canonical SMILES for [(1S,2S,3R,4R,5S,6R)-2,3,4,5-tetrakis[bis(propanoyloxymethoxy)phosphoryloxy]-6-octoxycyclohexyl] butanoate is CCCCCCCCO[C@@H]1[C@H](OC(=O)CCC)[C@H](OP(=O)(OCOC(=O)CC)OCOC(=O)CC)[C@@H](OP(=O)(OCOC(=O)CC)OCOC(=O)CC)[C@H](OP(=O)(OCOC(=O)CC)OCOC(=O)CC)[C@H]1OP(=O)(OCOC(=O)CC)OCOC(=O)CC.
What is the InChIKey of [(1S,2S,3R,4R,5S,6R)-2,3,4,5-tetrakis[bis(propanoyloxymethoxy)phosphoryloxy]-6-octoxycyclohexyl] butanoate?
The InChIKey is SVJGGWZOTSJMCQ-RMTIMQEASA-N. The full InChI is InChI=1S/C50H86O35P4/c1-11-21-22-23-24-25-27-64-45-46(81-44(59)26-12-2)48(83-87(61,75-30-67-38(53)15-5)76-31-68-39(54)16-6)50(85-89(63,79-34-71-42(57)19-9)80-35-72-43(58)20-10)49(84-88(62,77-32-69-40(55)17-7)78-33-70-41(56)18-8)47(45)82-86(60,73-28-65-36(51)13-3)74-29-66-37(52)14-4/h45-50H,11-35H2,1-10H3/t45-,46+,47+,48+,49-,50-/m1/s1.
What are the key properties of [(1S,2S,3R,4R,5S,6R)-2,3,4,5-tetrakis[bis(propanoyloxymethoxy)phosphoryloxy]-6-octoxycyclohexyl] butanoate?
[(1S,2S,3R,4R,5S,6R)-2,3,4,5-tetrakis[bis(propanoyloxymethoxy)phosphoryloxy]-6-octoxycyclohexyl] butanoate has a molecular weight of 1371.10 g/mol, XLogP of 8.85, 51 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4R,5S,6R)-2,3,4,5-tetrakis[bis(propanoyloxymethoxy)phosphoryloxy]-6-octoxycyclohexyl] butanoate is sourced from PubChem (CID 10148804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).