[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

C40H57F13NO21P3 — CID 102236292

IUPAC[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
SMILESO=C(CCCCCNC(=O)OCc1ccccc1)OCC(COP(=O)(O)OC1[C@H](O)C(O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O)OC(=O)CCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C40H57F13NO21P3/c41-35(42,36(43,44)37(45,46)38(47,48)39(49,50)40(51,52)53)19-13-6-4-2-1-3-5-11-18-27(56)72-25(22-69-26(55)17-12-8-14-20-54-34(60)70-21-24-15-9-7-10-16-24)23-71-78(67,68)75-31-28(57)29(58)32(73-76(61,62)63)33(30(31)59)74-77(64,65)66/h7,9-10,15-16,25,28-33,57-59H,1-6,8,11-14,17-23H2,(H,54,60)(H,67,68)(H2,61,62,63)(H2,64,65,66)/t25?,28-,29?,30+,31?,32-,33-/m1/s1
InChIKeyHBQRHNIGYDLDMZ-OMFYBTQQSA-N
MW1227.78 g/mol
LogP7.12
Rot. Bonds35

About [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

[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 (PubChem CID 102236292) has the molecular formula C40H57F13NO21P3 and a molecular weight of 1227.78 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID102236292
Molecular FormulaC40H57F13NO21P3
Molecular Weight1227.78 g/mol
Exact Mass1227.24
IUPAC Name[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
SMILESO=C(CCCCCNC(=O)OCc1ccccc1)OCC(COP(=O)(O)OC1[C@H](O)C(O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O)OC(=O)CCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C40H57F13NO21P3/c41-35(42,36(43,44)37(45,46)38(47,48)39(49,50)40(51,52)53)19-13-6-4-2-1-3-5-11-18-27(56)72-25(22-69-26(55)17-12-8-14-20-54-34(60)70-21-24-15-9-7-10-16-24)23-71-78(67,68)75-31-28(57)29(58)32(73-76(61,62)63)33(30(31)59)74-77(64,65)66/h7,9-10,15-16,25,28-33,57-59H,1-6,8,11-14,17-23H2,(H,54,60)(H,67,68)(H2,61,62,63)(H2,64,65,66)/t25?,28-,29?,30+,31?,32-,33-/m1/s1
InChIKeyHBQRHNIGYDLDMZ-OMFYBTQQSA-N
XLogP7.12
TPSA340.90 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds35
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001227.78
LogP ≤ 57.12
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [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 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

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
[(2R)-3-[hydroxy-[(1R,2R,3S,4R,5R,6R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
CID 99649229
[(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)-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
[2-hexadecanoyloxy-3-[hydroxy-[(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
CID 10463427
[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] octadecanoate
CID 131750481
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(1R,2R,4R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
CID 171125642
[(2S)-2-hexadecanoyloxy-3-[hydroxy-[(1S,2S,3S,4S,5R,6S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
CID 178202107
[(2R)-3-[hydroxy-[(1S,2R,4S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
CID 171126455
[(2R)-3-[[(1S,2S,3R,4S,5S,6S)-2,6-dihydroxy-5-(32P)phosphonooxy-3,4-diphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 11970250
[3-[hydroxy-(2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl)oxyphosphoryl]oxy-2-octanoyloxypropyl] octanoate
CID 53394548

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(CCCCCNC(=O)OCc1ccccc1)OCC(COP(=O)(O)OC1[C@H](O)C(O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1O)OC(=O)CCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [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?
The InChIKey is HBQRHNIGYDLDMZ-OMFYBTQQSA-N. The full InChI is InChI=1S/C40H57F13NO21P3/c41-35(42,36(43,44)37(45,46)38(47,48)39(49,50)40(51,52)53)19-13-6-4-2-1-3-5-11-18-27(56)72-25(22-69-26(55)17-12-8-14-20-54-34(60)70-21-24-15-9-7-10-16-24)23-71-78(67,68)75-31-28(57)29(58)32(73-76(61,62)63)33(30(31)59)74-77(64,65)66/h7,9-10,15-16,25,28-33,57-59H,1-6,8,11-14,17-23H2,(H,54,60)(H,67,68)(H2,61,62,63)(H2,64,65,66)/t25?,28-,29?,30+,31?,32-,33-/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 1227.78 g/mol, XLogP of 7.12, 35 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 102236292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).