dodecasodium;[(2S)-3-(10-acetylsulfanyldecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(9-acetylsulfanylnonanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(8-acetylsulfanyloctanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(15-acetylsulfanylpentadecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(14-acetylsulfanyltetradecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(13-acetylsulfanyltridecanoyloxy)-2-octanoyloxypropyl] phosphate

C147H264Na12O54P6S6 — CID 160909307

IUPACdodecasodium;[(2S)-3-(10-acetylsulfanyldecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(9-acetylsulfanylnonanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(8-acetylsulfanyloctanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(15-acetylsulfanylpentadecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(14-acetylsulfanyltetradecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(13-acetylsulfanyltridecanoyloxy)-2-octanoyloxypropyl] phosphate
SMILESCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCSC(C)=O)COP(=O)([O-])[O-].CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCSC(C)=O)COP(=O)([O-])[O-].CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCSC(C)=O)COP(=O)([O-])[O-].CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCSC(C)=O)COP(=O)([O-])[O-].CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCSC(C)=O)COP(=O)([O-])[O-].CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCSC(C)=O)COP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C28H53O9PS.C27H51O9PS.C26H49O9PS.C23H43O9PS.C22H41O9PS.C21H39O9PS.12Na/c1-3-4-5-14-18-21-28(31)37-26(24-36-38(32,33)34)23-35-27(30)20-17-15-12-10-8-6-7-9-11-13-16-19-22-39-25(2)29;1-3-4-5-13-17-20-27(30)36-25(23-35-37(31,32)33)22-34-26(29)19-16-14-11-9-7-6-8-10-12-15-18-21-38-24(2)28;1-3-4-5-12-16-19-26(29)35-24(22-34-36(30,31)32)21-33-25(28)18-15-13-10-8-6-7-9-11-14-17-20-37-23(2)27;1-3-4-5-9-13-16-23(26)32-21(19-31-33(27,28)29)18-30-22(25)15-12-10-7-6-8-11-14-17-34-20(2)24;1-3-4-5-8-12-15-22(25)31-20(18-30-32(26,27)28)17-29-21(24)14-11-9-6-7-10-13-16-33-19(2)23;1-3-4-5-7-11-14-21(24)30-19(17-29-31(25,26)27)16-28-20(23)13-10-8-6-9-12-15-32-18(2)22;;;;;;;;;;;;/h26H,3-24H2,1-2H3,(H2,32,33,34);25H,3-23H2,1-2H3,(H2,31,32,33);24H,3-22H2,1-2H3,(H2,30,31,32);21H,3-19H2,1-2H3,(H2,27,28,29);20H,3-18H2,1-2H3,(H2,26,27,28);19H,3-17H2,1-2H3,(H2,25,26,27);;;;;;;;;;;;/q;;;;;;12*+1/p-12/t26-;25-;24-;21-;20-;19-;;;;;;;;;;;;/m000000............/s1
InChIKeySQOGFVILXJCORR-NWWMOPRQSA-B
MW3549.80 g/mol
LogP-8.15
Rot. Bonds141

About dodecasodium;[(2S)-3-(10-acetylsulfanyldecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(9-acetylsulfanylnonanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(8-acetylsulfanyloctanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(15-acetylsulfanylpentadecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(14-acetylsulfanyltetradecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(13-acetylsulfanyltridecanoyloxy)-2-octanoyloxypropyl] phosphate

dodecasodium;[(2S)-3-(10-acetylsulfanyldecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(9-acetylsulfanylnonanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(8-acetylsulfanyloctanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(15-acetylsulfanylpentadecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(14-acetylsulfanyltetradecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(13-acetylsulfanyltridecanoyloxy)-2-octanoyloxypropyl] phosphate (PubChem CID 160909307) has the molecular formula C147H264Na12O54P6S6 and a molecular weight of 3549.80 g/mol. Its IUPAC name is dodecasodium;[(2S)-3-(10-acetylsulfanyldecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(9-acetylsulfanylnonanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(8-acetylsulfanyloctanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(15-acetylsulfanylpentadecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(14-acetylsulfanyltetradecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(13-acetylsulfanyltridecanoyloxy)-2-octanoyloxypropyl] phosphate.

Molecular Properties

Compound Namedodecasodium;[(2S)-3-(10-acetylsulfanyldecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(9-acetylsulfanylnonanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(8-acetylsulfanyloctanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(15-acetylsulfanylpentadecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(14-acetylsulfanyltetradecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(13-acetylsulfanyltridecanoyloxy)-2-octanoyloxypropyl] phosphate
PubChem CID160909307
Molecular FormulaC147H264Na12O54P6S6
Molecular Weight3549.80 g/mol
Exact Mass3547.34
IUPAC Namedodecasodium;[(2S)-3-(10-acetylsulfanyldecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(9-acetylsulfanylnonanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(8-acetylsulfanyloctanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(15-acetylsulfanylpentadecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(14-acetylsulfanyltetradecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(13-acetylsulfanyltridecanoyloxy)-2-octanoyloxypropyl] phosphate
SMILESCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCSC(C)=O)COP(=O)([O-])[O-].CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCSC(C)=O)COP(=O)([O-])[O-].CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCSC(C)=O)COP(=O)([O-])[O-].CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCSC(C)=O)COP(=O)([O-])[O-].CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCSC(C)=O)COP(=O)([O-])[O-].CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCSC(C)=O)COP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C28H53O9PS.C27H51O9PS.C26H49O9PS.C23H43O9PS.C22H41O9PS.C21H39O9PS.12Na/c1-3-4-5-14-18-21-28(31)37-26(24-36-38(32,33)34)23-35-27(30)20-17-15-12-10-8-6-7-9-11-13-16-19-22-39-25(2)29;1-3-4-5-13-17-20-27(30)36-25(23-35-37(31,32)33)22-34-26(29)19-16-14-11-9-7-6-8-10-12-15-18-21-38-24(2)28;1-3-4-5-12-16-19-26(29)35-24(22-34-36(30,31)32)21-33-25(28)18-15-13-10-8-6-7-9-11-14-17-20-37-23(2)27;1-3-4-5-9-13-16-23(26)32-21(19-31-33(27,28)29)18-30-22(25)15-12-10-7-6-8-11-14-17-34-20(2)24;1-3-4-5-8-12-15-22(25)31-20(18-30-32(26,27)28)17-29-21(24)14-11-9-6-7-10-13-16-33-19(2)23;1-3-4-5-7-11-14-21(24)30-19(17-29-31(25,26)27)16-28-20(23)13-10-8-6-9-12-15-32-18(2)22;;;;;;;;;;;;/h26H,3-24H2,1-2H3,(H2,32,33,34);25H,3-23H2,1-2H3,(H2,31,32,33);24H,3-22H2,1-2H3,(H2,30,31,32);21H,3-19H2,1-2H3,(H2,27,28,29);20H,3-18H2,1-2H3,(H2,26,27,28);19H,3-17H2,1-2H3,(H2,25,26,27);;;;;;;;;;;;/q;;;;;;12*+1/p-12/t26-;25-;24-;21-;20-;19-;;;;;;;;;;;;/m000000............/s1
InChIKeySQOGFVILXJCORR-NWWMOPRQSA-B
XLogP-8.15
TPSA852.54 Ų
H-Bond Donors
H-Bond Acceptors60
Rotatable Bonds141
Heavy Atoms225
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003549.80
LogP ≤ 5-8.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1060

Computed Properties (RDKit)

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

Analyze dodecasodium;[(2S)-3-(10-acetylsulfanyldecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(9-acetylsulfanylnonanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(8-acetylsulfanyloctanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(15-acetylsulfanylpentadecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(14-acetylsulfanyltetradecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(13-acetylsulfanyltridecanoyloxy)-2-octanoyloxypropyl] phosphate with MolForge

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Launch Full Analysis

Related Compounds

disodium;[(2S)-3-(16-acetylsulfanylhexadecanoyloxy)-2-tridecanoyloxypropyl] phosphate
CID 59522191
disodium;[(2S)-3-(9-acetylsulfanylnonanoyloxy)-2-undecanoyloxypropyl] phosphate
CID 59522015
disodium;[(2S)-3-(9-acetylsulfanylnonanoyloxy)-2-octanoyloxypropyl] phosphate
CID 59520840
disodium;[(2S)-3-(8-acetylsulfanyloctanoyloxy)-2-octanoyloxypropyl] phosphate
CID 59520923
[(2R)-1-(8-acetylsulfanyloctanoyloxy)-3-phosphonooxypropan-2-yl] tridecanoate
CID 173477906
[(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] 15-acetylsulfanylpentadecanoate
CID 59521215
[(2R)-3-phosphonooxy-2-tetradecanoyloxypropyl] 16-acetylsulfanylhexadecanoate
CID 59521504
[(2R)-1-(13-acetylsulfanyltridecanoyloxy)-3-phosphonooxypropan-2-yl] hexadecanoate
CID 59522011
[(2R)-3-heptadecanoyloxy-2-hexadecanoyloxypropyl] phosphate
CID 86583407
[(2R)-2,3-di(decanoyloxy)propyl] phosphate
CID 86289480
disodium;[(2R)-3-(12-aminododecanoyloxy)-2-dodecanoyloxypropyl] phosphate
CID 10940978
[(2S)-1-(13-acetylsulfanyltridecanoyloxy)-3-hydroxypropan-2-yl] tetradecanoate
CID 89019843

Frequently Asked Questions

What is the IUPAC name of dodecasodium;[(2S)-3-(10-acetylsulfanyldecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(9-acetylsulfanylnonanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(8-acetylsulfanyloctanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(15-acetylsulfanylpentadecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(14-acetylsulfanyltetradecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(13-acetylsulfanyltridecanoyloxy)-2-octanoyloxypropyl] phosphate?
The IUPAC name of dodecasodium;[(2S)-3-(10-acetylsulfanyldecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(9-acetylsulfanylnonanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(8-acetylsulfanyloctanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(15-acetylsulfanylpentadecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(14-acetylsulfanyltetradecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(13-acetylsulfanyltridecanoyloxy)-2-octanoyloxypropyl] phosphate (CID 160909307) is dodecasodium;[(2S)-3-(10-acetylsulfanyldecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(9-acetylsulfanylnonanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(8-acetylsulfanyloctanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(15-acetylsulfanylpentadecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(14-acetylsulfanyltetradecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(13-acetylsulfanyltridecanoyloxy)-2-octanoyloxypropyl] phosphate.
What is the SMILES notation for dodecasodium;[(2S)-3-(10-acetylsulfanyldecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(9-acetylsulfanylnonanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(8-acetylsulfanyloctanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(15-acetylsulfanylpentadecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(14-acetylsulfanyltetradecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(13-acetylsulfanyltridecanoyloxy)-2-octanoyloxypropyl] phosphate?
The canonical SMILES for dodecasodium;[(2S)-3-(10-acetylsulfanyldecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(9-acetylsulfanylnonanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(8-acetylsulfanyloctanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(15-acetylsulfanylpentadecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(14-acetylsulfanyltetradecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(13-acetylsulfanyltridecanoyloxy)-2-octanoyloxypropyl] phosphate is CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCSC(C)=O)COP(=O)([O-])[O-].CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCSC(C)=O)COP(=O)([O-])[O-].CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCSC(C)=O)COP(=O)([O-])[O-].CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCSC(C)=O)COP(=O)([O-])[O-].CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCSC(C)=O)COP(=O)([O-])[O-].CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCSC(C)=O)COP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of dodecasodium;[(2S)-3-(10-acetylsulfanyldecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(9-acetylsulfanylnonanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(8-acetylsulfanyloctanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(15-acetylsulfanylpentadecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(14-acetylsulfanyltetradecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(13-acetylsulfanyltridecanoyloxy)-2-octanoyloxypropyl] phosphate?
The InChIKey is SQOGFVILXJCORR-NWWMOPRQSA-B. The full InChI is InChI=1S/C28H53O9PS.C27H51O9PS.C26H49O9PS.C23H43O9PS.C22H41O9PS.C21H39O9PS.12Na/c1-3-4-5-14-18-21-28(31)37-26(24-36-38(32,33)34)23-35-27(30)20-17-15-12-10-8-6-7-9-11-13-16-19-22-39-25(2)29;1-3-4-5-13-17-20-27(30)36-25(23-35-37(31,32)33)22-34-26(29)19-16-14-11-9-7-6-8-10-12-15-18-21-38-24(2)28;1-3-4-5-12-16-19-26(29)35-24(22-34-36(30,31)32)21-33-25(28)18-15-13-10-8-6-7-9-11-14-17-20-37-23(2)27;1-3-4-5-9-13-16-23(26)32-21(19-31-33(27,28)29)18-30-22(25)15-12-10-7-6-8-11-14-17-34-20(2)24;1-3-4-5-8-12-15-22(25)31-20(18-30-32(26,27)28)17-29-21(24)14-11-9-6-7-10-13-16-33-19(2)23;1-3-4-5-7-11-14-21(24)30-19(17-29-31(25,26)27)16-28-20(23)13-10-8-6-9-12-15-32-18(2)22;;;;;;;;;;;;/h26H,3-24H2,1-2H3,(H2,32,33,34);25H,3-23H2,1-2H3,(H2,31,32,33);24H,3-22H2,1-2H3,(H2,30,31,32);21H,3-19H2,1-2H3,(H2,27,28,29);20H,3-18H2,1-2H3,(H2,26,27,28);19H,3-17H2,1-2H3,(H2,25,26,27);;;;;;;;;;;;/q;;;;;;12*+1/p-12/t26-;25-;24-;21-;20-;19-;;;;;;;;;;;;/m000000............/s1.
What are the key properties of dodecasodium;[(2S)-3-(10-acetylsulfanyldecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(9-acetylsulfanylnonanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(8-acetylsulfanyloctanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(15-acetylsulfanylpentadecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(14-acetylsulfanyltetradecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(13-acetylsulfanyltridecanoyloxy)-2-octanoyloxypropyl] phosphate?
dodecasodium;[(2S)-3-(10-acetylsulfanyldecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(9-acetylsulfanylnonanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(8-acetylsulfanyloctanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(15-acetylsulfanylpentadecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(14-acetylsulfanyltetradecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(13-acetylsulfanyltridecanoyloxy)-2-octanoyloxypropyl] phosphate has a molecular weight of 3549.80 g/mol, XLogP of -8.15, 141 rotatable bonds, 0 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for dodecasodium;[(2S)-3-(10-acetylsulfanyldecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(9-acetylsulfanylnonanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(8-acetylsulfanyloctanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(15-acetylsulfanylpentadecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(14-acetylsulfanyltetradecanoyloxy)-2-octanoyloxypropyl] phosphate;[(2S)-3-(13-acetylsulfanyltridecanoyloxy)-2-octanoyloxypropyl] phosphate is sourced from PubChem (CID 160909307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).