[(1S,2S,4S,5R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate

C41H75O22P4-7 — CID 86290070

IUPAC[(1S,2S,4S,5R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@H](O)[C@H](OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C41H82O22P4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)57-31-33(59-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-58-67(55,56)63-38-36(44)39(60-64(46,47)48)41(62-66(52,53)54)40(37(38)45)61-65(49,50)51/h33,36-41,44-45H,3-32H2,1-2H3,(H,55,56)(H2,46,47,48)(H2,49,50,51)(H2,52,53,54)/p-7/t33-,36+,37+,38?,39-,40+,41?/m1/s1
InChIKeyZSZXYWFCIKKZBT-ZVDPZPSOSA-G
MW1043.92 g/mol
LogP3.65
Rot. Bonds42

About [(1S,2S,4S,5R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate

[(1S,2S,4S,5R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate (PubChem CID 86290070) has the molecular formula C41H75O22P4-7 and a molecular weight of 1043.92 g/mol. Its IUPAC name is [(1S,2S,4S,5R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate.

Molecular Properties

Compound Name[(1S,2S,4S,5R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate
PubChem CID86290070
Molecular FormulaC41H75O22P4-7
Molecular Weight1043.92 g/mol
Exact Mass1043.37
IUPAC Name[(1S,2S,4S,5R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@H](O)[C@H](OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C41H82O22P4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)57-31-33(59-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-58-67(55,56)63-38-36(44)39(60-64(46,47)48)41(62-66(52,53)54)40(37(38)45)61-65(49,50)51/h33,36-41,44-45H,3-32H2,1-2H3,(H,55,56)(H2,46,47,48)(H2,49,50,51)(H2,52,53,54)/p-7/t33-,36+,37+,38?,39-,40+,41?/m1/s1
InChIKeyZSZXYWFCIKKZBT-ZVDPZPSOSA-G
XLogP3.65
TPSA368.91 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds42
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001043.92
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze [(1S,2S,4S,5R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate with MolForge

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Related Compounds

heptasodium;[(1S,2S,4S,5R)-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate
CID 44605986
heptasodium;[(1S,2S,4S,5R)-3-[[(2R)-2,3-di(hexanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate
CID 44605814
[(1R,2S,4S,5S)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-bis[[hydroxy(oxido)phosphoryl]oxy]cyclohexyl] hydrogen phosphate
CID 171152387
triazanium;[(1S,2S,3S,4R,5R,6S)-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4,5-trihydroxy-6-[hydroxy(oxido)phosphoryl]oxycyclohexyl] hydrogen phosphate
CID 172641122
tetrasodium;[(1R,2S,3S,4S,5S,6S)-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5-[hydroxy(oxido)phosphinothioyl]oxy-6-[hydroxy(oxido)phosphoryl]oxycyclohexyl] hydrogen phosphate
CID 132973775
CID 57347690
CID 57347690
[(2S)-3-hexadecanoyloxy-2-[(E)-octadec-9-enoyl]oxypropyl] [(2R,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
CID 46936309
sodium [(2R)-2-icosa-5,8,11,14-tetraenoyloxy-3-octadecanoyloxypropyl] [(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
CID 172878297
[2-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxy-3-octadecanoyloxypropyl] (2,3,4,5,6-pentahydroxycyclohexyl) phosphate
CID 59423096
bis[2,3-di(octanoyloxy)propyl] phosphate
CID 122371168
[(2R)-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy-3-octadecanoyloxypropyl] [(2S,3S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
CID 102207641
[(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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,5R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate?
The IUPAC name of [(1S,2S,4S,5R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate (CID 86290070) is [(1S,2S,4S,5R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate.
What is the SMILES notation for [(1S,2S,4S,5R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate?
The canonical SMILES for [(1S,2S,4S,5R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC1[C@H](O)[C@H](OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@H]1O)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of [(1S,2S,4S,5R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate?
The InChIKey is ZSZXYWFCIKKZBT-ZVDPZPSOSA-G. The full InChI is InChI=1S/C41H82O22P4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)57-31-33(59-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-58-67(55,56)63-38-36(44)39(60-64(46,47)48)41(62-66(52,53)54)40(37(38)45)61-65(49,50)51/h33,36-41,44-45H,3-32H2,1-2H3,(H,55,56)(H2,46,47,48)(H2,49,50,51)(H2,52,53,54)/p-7/t33-,36+,37+,38?,39-,40+,41?/m1/s1.
What are the key properties of [(1S,2S,4S,5R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate?
[(1S,2S,4S,5R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate has a molecular weight of 1043.92 g/mol, XLogP of 3.65, 42 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4S,5R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate is sourced from PubChem (CID 86290070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).