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

C25H43Na7O22P4 — CID 44605986

IUPACheptasodium;[(1S,2S,4S,5R)-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate
SMILESCCCCCCCC(=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)CCCCCCC.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C25H50O22P4.7Na/c1-3-5-7-9-11-13-18(26)41-15-17(43-19(27)14-12-10-8-6-4-2)16-42-51(39,40)47-22-20(28)23(44-48(30,31)32)25(46-50(36,37)38)24(21(22)29)45-49(33,34)35;;;;;;;/h17,20-25,28-29H,3-16H2,1-2H3,(H,39,40)(H2,30,31,32)(H2,33,34,35)(H2,36,37,38);;;;;;;/q;7*+1/p-7/t17-,20+,21+,22?,23-,24+,25?;;;;;;;/m1......./s1
InChIKeyVQTSHBUZICKTSB-NOVUEPICSA-G
MW980.42 g/mol
LogP-23.56
Rot. Bonds26

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

heptasodium;[(1S,2S,4S,5R)-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate (PubChem CID 44605986) has the molecular formula C25H43Na7O22P4 and a molecular weight of 980.42 g/mol. Its IUPAC name is heptasodium;[(1S,2S,4S,5R)-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate.

Molecular Properties

Compound Nameheptasodium;[(1S,2S,4S,5R)-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate
PubChem CID44605986
Molecular FormulaC25H43Na7O22P4
Molecular Weight980.42 g/mol
Exact Mass980.05
IUPAC Nameheptasodium;[(1S,2S,4S,5R)-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate
SMILESCCCCCCCC(=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)CCCCCCC.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C25H50O22P4.7Na/c1-3-5-7-9-11-13-18(26)41-15-17(43-19(27)14-12-10-8-6-4-2)16-42-51(39,40)47-22-20(28)23(44-48(30,31)32)25(46-50(36,37)38)24(21(22)29)45-49(33,34)35;;;;;;;/h17,20-25,28-29H,3-16H2,1-2H3,(H,39,40)(H2,30,31,32)(H2,33,34,35)(H2,36,37,38);;;;;;;/q;7*+1/p-7/t17-,20+,21+,22?,23-,24+,25?;;;;;;;/m1......./s1
InChIKeyVQTSHBUZICKTSB-NOVUEPICSA-G
XLogP-23.56
TPSA368.91 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds26
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500980.42
LogP ≤ 5-23.56
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 heptasodium;[(1S,2S,4S,5R)-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate 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,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(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 heptasodium;[(1S,2S,4S,5R)-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate?
The IUPAC name of heptasodium;[(1S,2S,4S,5R)-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate (CID 44605986) is heptasodium;[(1S,2S,4S,5R)-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate.
What is the SMILES notation for heptasodium;[(1S,2S,4S,5R)-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate?
The canonical SMILES for heptasodium;[(1S,2S,4S,5R)-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate is CCCCCCCC(=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)CCCCCCC.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of heptasodium;[(1S,2S,4S,5R)-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate?
The InChIKey is VQTSHBUZICKTSB-NOVUEPICSA-G. The full InChI is InChI=1S/C25H50O22P4.7Na/c1-3-5-7-9-11-13-18(26)41-15-17(43-19(27)14-12-10-8-6-4-2)16-42-51(39,40)47-22-20(28)23(44-48(30,31)32)25(46-50(36,37)38)24(21(22)29)45-49(33,34)35;;;;;;;/h17,20-25,28-29H,3-16H2,1-2H3,(H,39,40)(H2,30,31,32)(H2,33,34,35)(H2,36,37,38);;;;;;;/q;7*+1/p-7/t17-,20+,21+,22?,23-,24+,25?;;;;;;;/m1......./s1.
What are the key properties of heptasodium;[(1S,2S,4S,5R)-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate?
heptasodium;[(1S,2S,4S,5R)-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate has a molecular weight of 980.42 g/mol, XLogP of -23.56, 26 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for heptasodium;[(1S,2S,4S,5R)-3-[[(2R)-2,3-di(octanoyloxy)propoxy]-oxidophosphoryl]oxy-2,4-dihydroxy-5,6-diphosphonatooxycyclohexyl] phosphate is sourced from PubChem (CID 44605986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).