12-(12-hydroxyoctadecanoyloxy)octadecanoic acid;(18-oxo-18-prop-2-enoxyoctadecan-7-yl) 12-hydroxyoctadecanoate;(18-oxo-18-prop-2-enoxyoctadecan-7-yl) 12-(oxan-2-yloxy)octadecanoate;thiophosphorosomethane

C120H229O16PS — CID 159259576

IUPAC12-(12-hydroxyoctadecanoyloxy)octadecanoic acid;(18-oxo-18-prop-2-enoxyoctadecan-7-yl) 12-hydroxyoctadecanoate;(18-oxo-18-prop-2-enoxyoctadecan-7-yl) 12-(oxan-2-yloxy)octadecanoate;thiophosphorosomethane
SMILESC=CCOC(=O)CCCCCCCCCCC(CCCCCC)OC(=O)CCCCCCCCCCC(CCCCCC)OC1CCCCO1.C=CCOC(=O)CCCCCCCCCCC(CCCCCC)OC(=O)CCCCCCCCCCC(O)CCCCCC.CCCCCCC(O)CCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O.CP=S
InChIInChI=1S/C44H82O6.C39H74O5.C36H70O5.CH3PS/c1-4-7-9-23-31-40(32-25-19-15-11-13-17-21-27-35-42(45)47-38-6-3)49-43(46)36-28-22-18-14-12-16-20-26-34-41(33-24-10-8-5-2)50-44-37-29-30-39-48-44;1-4-7-9-23-29-36(40)30-24-19-15-11-13-18-22-28-34-39(42)44-37(31-25-10-8-5-2)32-26-20-16-12-14-17-21-27-33-38(41)43-35-6-3;1-3-5-7-21-27-33(37)28-22-17-13-9-12-16-20-26-32-36(40)41-34(29-23-8-6-4-2)30-24-18-14-10-11-15-19-25-31-35(38)39;1-2-3/h6,40-41,44H,3-5,7-39H2,1-2H3;6,36-37,40H,3-5,7-35H2,1-2H3;33-34,37H,3-32H2,1-2H3,(H,38,39);1H3
InChIKeyKWIKYBCZXKDNCT-UHFFFAOYSA-N
MW1991.18 g/mol
LogP37.12
Rot. Bonds105

About 12-(12-hydroxyoctadecanoyloxy)octadecanoic acid;(18-oxo-18-prop-2-enoxyoctadecan-7-yl) 12-hydroxyoctadecanoate;(18-oxo-18-prop-2-enoxyoctadecan-7-yl) 12-(oxan-2-yloxy)octadecanoate;thiophosphorosomethane

12-(12-hydroxyoctadecanoyloxy)octadecanoic acid;(18-oxo-18-prop-2-enoxyoctadecan-7-yl) 12-hydroxyoctadecanoate;(18-oxo-18-prop-2-enoxyoctadecan-7-yl) 12-(oxan-2-yloxy)octadecanoate;thiophosphorosomethane (PubChem CID 159259576) has the molecular formula C120H229O16PS and a molecular weight of 1991.18 g/mol. Its IUPAC name is 12-(12-hydroxyoctadecanoyloxy)octadecanoic acid;(18-oxo-18-prop-2-enoxyoctadecan-7-yl) 12-hydroxyoctadecanoate;(18-oxo-18-prop-2-enoxyoctadecan-7-yl) 12-(oxan-2-yloxy)octadecanoate;thiophosphorosomethane.

Molecular Properties

Compound Name12-(12-hydroxyoctadecanoyloxy)octadecanoic acid;(18-oxo-18-prop-2-enoxyoctadecan-7-yl) 12-hydroxyoctadecanoate;(18-oxo-18-prop-2-enoxyoctadecan-7-yl) 12-(oxan-2-yloxy)octadecanoate;thiophosphorosomethane
PubChem CID159259576
Molecular FormulaC120H229O16PS
Molecular Weight1991.18 g/mol
Exact Mass1989.66
IUPAC Name12-(12-hydroxyoctadecanoyloxy)octadecanoic acid;(18-oxo-18-prop-2-enoxyoctadecan-7-yl) 12-hydroxyoctadecanoate;(18-oxo-18-prop-2-enoxyoctadecan-7-yl) 12-(oxan-2-yloxy)octadecanoate;thiophosphorosomethane
SMILESC=CCOC(=O)CCCCCCCCCCC(CCCCCC)OC(=O)CCCCCCCCCCC(CCCCCC)OC1CCCCO1.C=CCOC(=O)CCCCCCCCCCC(CCCCCC)OC(=O)CCCCCCCCCCC(O)CCCCCC.CCCCCCC(O)CCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O.CP=S
InChIInChI=1S/C44H82O6.C39H74O5.C36H70O5.CH3PS/c1-4-7-9-23-31-40(32-25-19-15-11-13-17-21-27-35-42(45)47-38-6-3)49-43(46)36-28-22-18-14-12-16-20-26-34-41(33-24-10-8-5-2)50-44-37-29-30-39-48-44;1-4-7-9-23-29-36(40)30-24-19-15-11-13-18-22-28-34-39(42)44-37(31-25-10-8-5-2)32-26-20-16-12-14-17-21-27-33-38(41)43-35-6-3;1-3-5-7-21-27-33(37)28-22-17-13-9-12-16-20-26-32-36(40)41-34(29-23-8-6-4-2)30-24-18-14-10-11-15-19-25-31-35(38)39;1-2-3/h6,40-41,44H,3-5,7-39H2,1-2H3;6,36-37,40H,3-5,7-35H2,1-2H3;33-34,37H,3-32H2,1-2H3,(H,38,39);1H3
InChIKeyKWIKYBCZXKDNCT-UHFFFAOYSA-N
XLogP37.12
TPSA227.72 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds105
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001991.18
LogP ≤ 537.12
H-Bond Donors ≤ 53
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 12-(12-hydroxyoctadecanoyloxy)octadecanoic acid;(18-oxo-18-prop-2-enoxyoctadecan-7-yl) 12-hydroxyoctadecanoate;(18-oxo-18-prop-2-enoxyoctadecan-7-yl) 12-(oxan-2-yloxy)octadecanoate;thiophosphorosomethane with MolForge

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Related Compounds

11-tetracosanoyloxytetracosanoic acid
CID 133051703
ditridecan-7-yl 7-hydroxytridecanedioate
CID 166055317
8-undecanoyloxytetradecanoic acid
CID 138232989
9-henicosanoyloxyhenicosanoic acid
CID 138240235
17-icosanoyloxydocosanoic acid
CID 133050004
19-icosanoyloxytetracosanoic acid
CID 133050026
9-pentadecanoyloxynonadecanoic acid
CID 138160959
9-docosanoyloxynonadecanoic acid
CID 138220014
7-docosanoyloxytetracosanoic acid
CID 133050791
15-tetracosanoyloxydocosanoic acid
CID 133051688
14-tetracosanoyloxyicosanoic acid
CID 133051669
7-dodecanoyloxydodecanoic acid
CID 138297320

Frequently Asked Questions

What is the IUPAC name of 12-(12-hydroxyoctadecanoyloxy)octadecanoic acid;(18-oxo-18-prop-2-enoxyoctadecan-7-yl) 12-hydroxyoctadecanoate;(18-oxo-18-prop-2-enoxyoctadecan-7-yl) 12-(oxan-2-yloxy)octadecanoate;thiophosphorosomethane?
The IUPAC name of 12-(12-hydroxyoctadecanoyloxy)octadecanoic acid;(18-oxo-18-prop-2-enoxyoctadecan-7-yl) 12-hydroxyoctadecanoate;(18-oxo-18-prop-2-enoxyoctadecan-7-yl) 12-(oxan-2-yloxy)octadecanoate;thiophosphorosomethane (CID 159259576) is 12-(12-hydroxyoctadecanoyloxy)octadecanoic acid;(18-oxo-18-prop-2-enoxyoctadecan-7-yl) 12-hydroxyoctadecanoate;(18-oxo-18-prop-2-enoxyoctadecan-7-yl) 12-(oxan-2-yloxy)octadecanoate;thiophosphorosomethane.
What is the SMILES notation for 12-(12-hydroxyoctadecanoyloxy)octadecanoic acid;(18-oxo-18-prop-2-enoxyoctadecan-7-yl) 12-hydroxyoctadecanoate;(18-oxo-18-prop-2-enoxyoctadecan-7-yl) 12-(oxan-2-yloxy)octadecanoate;thiophosphorosomethane?
The canonical SMILES for 12-(12-hydroxyoctadecanoyloxy)octadecanoic acid;(18-oxo-18-prop-2-enoxyoctadecan-7-yl) 12-hydroxyoctadecanoate;(18-oxo-18-prop-2-enoxyoctadecan-7-yl) 12-(oxan-2-yloxy)octadecanoate;thiophosphorosomethane is C=CCOC(=O)CCCCCCCCCCC(CCCCCC)OC(=O)CCCCCCCCCCC(CCCCCC)OC1CCCCO1.C=CCOC(=O)CCCCCCCCCCC(CCCCCC)OC(=O)CCCCCCCCCCC(O)CCCCCC.CCCCCCC(O)CCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O.CP=S.
What is the InChIKey of 12-(12-hydroxyoctadecanoyloxy)octadecanoic acid;(18-oxo-18-prop-2-enoxyoctadecan-7-yl) 12-hydroxyoctadecanoate;(18-oxo-18-prop-2-enoxyoctadecan-7-yl) 12-(oxan-2-yloxy)octadecanoate;thiophosphorosomethane?
The InChIKey is KWIKYBCZXKDNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H82O6.C39H74O5.C36H70O5.CH3PS/c1-4-7-9-23-31-40(32-25-19-15-11-13-17-21-27-35-42(45)47-38-6-3)49-43(46)36-28-22-18-14-12-16-20-26-34-41(33-24-10-8-5-2)50-44-37-29-30-39-48-44;1-4-7-9-23-29-36(40)30-24-19-15-11-13-18-22-28-34-39(42)44-37(31-25-10-8-5-2)32-26-20-16-12-14-17-21-27-33-38(41)43-35-6-3;1-3-5-7-21-27-33(37)28-22-17-13-9-12-16-20-26-32-36(40)41-34(29-23-8-6-4-2)30-24-18-14-10-11-15-19-25-31-35(38)39;1-2-3/h6,40-41,44H,3-5,7-39H2,1-2H3;6,36-37,40H,3-5,7-35H2,1-2H3;33-34,37H,3-32H2,1-2H3,(H,38,39);1H3.
What are the key properties of 12-(12-hydroxyoctadecanoyloxy)octadecanoic acid;(18-oxo-18-prop-2-enoxyoctadecan-7-yl) 12-hydroxyoctadecanoate;(18-oxo-18-prop-2-enoxyoctadecan-7-yl) 12-(oxan-2-yloxy)octadecanoate;thiophosphorosomethane?
12-(12-hydroxyoctadecanoyloxy)octadecanoic acid;(18-oxo-18-prop-2-enoxyoctadecan-7-yl) 12-hydroxyoctadecanoate;(18-oxo-18-prop-2-enoxyoctadecan-7-yl) 12-(oxan-2-yloxy)octadecanoate;thiophosphorosomethane has a molecular weight of 1991.18 g/mol, XLogP of 37.12, 105 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(12-hydroxyoctadecanoyloxy)octadecanoic acid;(18-oxo-18-prop-2-enoxyoctadecan-7-yl) 12-hydroxyoctadecanoate;(18-oxo-18-prop-2-enoxyoctadecan-7-yl) 12-(oxan-2-yloxy)octadecanoate;thiophosphorosomethane is sourced from PubChem (CID 159259576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).