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

C25H46Na4O21P4S — CID 132973775

IUPACtetrasodium;[(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
SMILESCCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](OP(=O)([O-])O)[C@H](OP(=O)([O-])O)[C@@H](OP([O-])(O)=S)[C@H]1O)OC(=O)CCCCCCC.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C25H50O21P4S.4Na/c1-3-5-7-9-11-13-18(26)40-15-17(42-19(27)14-12-10-8-6-4-2)16-41-49(36,37)45-22-20(28)23(43-47(30,31)32)25(44-48(33,34)35)24(21(22)29)46-50(38,39)51;;;;/h17,20-25,28-29H,3-16H2,1-2H3,(H,36,37)(H2,30,31,32)(H2,33,34,35)(H2,38,39,51);;;;/q;4*+1/p-4/t17-,20+,21+,22+,23-,24+,25+;;;;/m1..../s1
InChIKeyVVBWSBAPPMPDDE-XXOFMTGDSA-J
MW930.54 g/mol
LogP-12.56
Rot. Bonds26

About 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

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 (PubChem CID 132973775) has the molecular formula C25H46Na4O21P4S and a molecular weight of 930.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametetrasodium;[(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
PubChem CID132973775
Molecular FormulaC25H46Na4O21P4S
Molecular Weight930.54 g/mol
Exact Mass930.08
IUPAC Nametetrasodium;[(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
SMILESCCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](OP(=O)([O-])O)[C@H](OP(=O)([O-])O)[C@@H](OP([O-])(O)=S)[C@H]1O)OC(=O)CCCCCCC.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C25H50O21P4S.4Na/c1-3-5-7-9-11-13-18(26)40-15-17(42-19(27)14-12-10-8-6-4-2)16-41-49(36,37)45-22-20(28)23(43-47(30,31)32)25(44-48(33,34)35)24(21(22)29)46-50(38,39)51;;;;/h17,20-25,28-29H,3-16H2,1-2H3,(H,36,37)(H2,30,31,32)(H2,33,34,35)(H2,38,39,51);;;;/q;4*+1/p-4/t17-,20+,21+,22+,23-,24+,25+;;;;/m1..../s1
InChIKeyVVBWSBAPPMPDDE-XXOFMTGDSA-J
XLogP-12.56
TPSA343.35 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds26
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.54
LogP ≤ 5-12.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[(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
CID 57347690
CID 57347690
[(1S,2S,4S,5R)-3-[[(2R)-2,3-di(hexadecanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate
CID 86290070
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
[(2R,3R,5R,6S)-2,3,5,6-tetrahydroxy-4-[[(2R)-2-icosa-5,8,11,14-tetraenoyloxy-3-octadecanoyloxypropoxy]-oxidophosphoryl]oxycyclohexyl] hydrogen phosphate
CID 171324835
[(2S)-3-hexadecanoyloxy-2-[(E)-octadec-9-enoyl]oxypropyl] [(2R,3S,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] phosphate
CID 46936309
[(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](OP(=O)([O-])O)[C@H](OP(=O)([O-])O)[C@@H](OP([O-])(O)=S)[C@H]1O)OC(=O)CCCCCCC.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of 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?
The InChIKey is VVBWSBAPPMPDDE-XXOFMTGDSA-J. The full InChI is InChI=1S/C25H50O21P4S.4Na/c1-3-5-7-9-11-13-18(26)40-15-17(42-19(27)14-12-10-8-6-4-2)16-41-49(36,37)45-22-20(28)23(43-47(30,31)32)25(44-48(33,34)35)24(21(22)29)46-50(38,39)51;;;;/h17,20-25,28-29H,3-16H2,1-2H3,(H,36,37)(H2,30,31,32)(H2,33,34,35)(H2,38,39,51);;;;/q;4*+1/p-4/t17-,20+,21+,22+,23-,24+,25+;;;;/m1..../s1.
What are the key properties of 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?
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 has a molecular weight of 930.54 g/mol, XLogP of -12.56, 26 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 132973775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).