benzyl N-[8-[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octoxypropoxy]octyl]carbamate

C33H60NO19P3 — CID 102007257

IUPACbenzyl N-[8-[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octoxypropoxy]octyl]carbamate
SMILESCCCCCCCCO[C@H](COCCCCCCCCNC(=O)OCc1ccccc1)COP(=O)(O)OC1[C@H](O)[C@H](OP(=O)(O)O)C(O)[C@H](OP(=O)(O)O)[C@H]1O
InChIInChI=1S/C33H60NO19P3/c1-2-3-4-5-10-16-21-48-26(23-47-20-15-9-7-6-8-14-19-34-33(38)49-22-25-17-12-11-13-18-25)24-50-56(45,46)53-32-28(36)30(51-54(39,40)41)27(35)31(29(32)37)52-55(42,43)44/h11-13,17-18,26-32,35-37H,2-10,14-16,19-24H2,1H3,(H,34,38)(H,45,46)(H2,39,40,41)(H2,42,43,44)/t26-,27?,28-,29-,30-,31+,32?/m1/s1
InChIKeyVYYFDUZTUMMVLZ-ZWGHMDDDSA-N
MW867.75 g/mol
LogP3.57
Rot. Bonds30

About benzyl N-[8-[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octoxypropoxy]octyl]carbamate

benzyl N-[8-[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octoxypropoxy]octyl]carbamate (PubChem CID 102007257) has the molecular formula C33H60NO19P3 and a molecular weight of 867.75 g/mol. Its IUPAC name is benzyl N-[8-[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octoxypropoxy]octyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[8-[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octoxypropoxy]octyl]carbamate
PubChem CID102007257
Molecular FormulaC33H60NO19P3
Molecular Weight867.75 g/mol
Exact Mass867.30
IUPAC Namebenzyl N-[8-[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octoxypropoxy]octyl]carbamate
SMILESCCCCCCCCO[C@H](COCCCCCCCCNC(=O)OCc1ccccc1)COP(=O)(O)OC1[C@H](O)[C@H](OP(=O)(O)O)C(O)[C@H](OP(=O)(O)O)[C@H]1O
InChIInChI=1S/C33H60NO19P3/c1-2-3-4-5-10-16-21-48-26(23-47-20-15-9-7-6-8-14-19-34-33(38)49-22-25-17-12-11-13-18-25)24-50-56(45,46)53-32-28(36)30(51-54(39,40)41)27(35)31(29(32)37)52-55(42,43)44/h11-13,17-18,26-32,35-37H,2-10,14-16,19-24H2,1H3,(H,34,38)(H,45,46)(H2,39,40,41)(H2,42,43,44)/t26-,27?,28-,29-,30-,31+,32?/m1/s1
InChIKeyVYYFDUZTUMMVLZ-ZWGHMDDDSA-N
XLogP3.57
TPSA306.76 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.75
LogP ≤ 53.57
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze benzyl N-[8-[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octoxypropoxy]octyl]carbamate with MolForge

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Related Compounds

[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl] [(2S)-2,3-dioctoxypropyl] hydrogen phosphate
CID 10395544
[(2R)-3-(8-aminooctoxy)-2-octoxypropyl] [(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate
CID 102007259
[(2R)-3-(8-aminooctoxy)-2-octoxypropyl] [(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl] hydrogen phosphate
CID 102007253
[1-[hydroxy-[(2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[6-(phenylmethoxycarbonylamino)hexanoyloxy]propan-2-yl] 12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecanoate
CID 102236292
[(1R,2R,3S,4R,5S,6R)-2-amino-3,4,5,6-tetrahydroxycyclohexyl] [(2S)-2,3-dihexoxypropyl] hydrogen phosphate;azane
CID 46223660
[(2R)-2-hexanoyloxy-3-[phenylmethoxy-[(2S,3S,5R,6S)-3,4,5-tris[bis(phenylmethoxy)phosphoryloxy]-2,6-bis(phenylmethoxy)cyclohexyl]oxyphosphoryl]oxypropyl] 12-(phenylmethoxycarbonylamino)dodecanoate
CID 44605813
[(2R)-2,3-dihexoxypropyl] [(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phenyl phosphate
CID 10348190
[(2R)-2-hexadecanoyloxy-3-[[(2R)-3-[[(2R)-2-hexadecanoyloxy-3-[11-(phenylmethoxycarbonylamino)undecoxycarbonyloxy]propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxypropyl] hexadecanoate
CID 91170110
benzyl 2,3-dioctoxypropyl methyl phosphate
CID 10505557
[(2R)-1-bis(phenylmethoxy)phosphoryloxy-3-[12-(phenylmethoxycarbonylamino)dodecanoyloxy]propan-2-yl] hexadecanoate
CID 10953073
[3-bis(phenylmethoxy)phosphoryloxy-2-dodecanoyloxypropyl] 12-(phenylmethoxycarbonylamino)dodecanoate
CID 23420848
dodecyl-[3-(phenylmethoxycarbonylamino)propyl]phosphinic acid
CID 19090857

Frequently Asked Questions

What is the IUPAC name of benzyl N-[8-[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octoxypropoxy]octyl]carbamate?
The IUPAC name of benzyl N-[8-[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octoxypropoxy]octyl]carbamate (CID 102007257) is benzyl N-[8-[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octoxypropoxy]octyl]carbamate.
What is the SMILES notation for benzyl N-[8-[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octoxypropoxy]octyl]carbamate?
The canonical SMILES for benzyl N-[8-[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octoxypropoxy]octyl]carbamate is CCCCCCCCO[C@H](COCCCCCCCCNC(=O)OCc1ccccc1)COP(=O)(O)OC1[C@H](O)[C@H](OP(=O)(O)O)C(O)[C@H](OP(=O)(O)O)[C@H]1O.
What is the InChIKey of benzyl N-[8-[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octoxypropoxy]octyl]carbamate?
The InChIKey is VYYFDUZTUMMVLZ-ZWGHMDDDSA-N. The full InChI is InChI=1S/C33H60NO19P3/c1-2-3-4-5-10-16-21-48-26(23-47-20-15-9-7-6-8-14-19-34-33(38)49-22-25-17-12-11-13-18-25)24-50-56(45,46)53-32-28(36)30(51-54(39,40)41)27(35)31(29(32)37)52-55(42,43)44/h11-13,17-18,26-32,35-37H,2-10,14-16,19-24H2,1H3,(H,34,38)(H,45,46)(H2,39,40,41)(H2,42,43,44)/t26-,27?,28-,29-,30-,31+,32?/m1/s1.
What are the key properties of benzyl N-[8-[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octoxypropoxy]octyl]carbamate?
benzyl N-[8-[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octoxypropoxy]octyl]carbamate has a molecular weight of 867.75 g/mol, XLogP of 3.57, 30 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[8-[(2R)-3-[hydroxy-[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octoxypropoxy]octyl]carbamate is sourced from PubChem (CID 102007257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).