pentakis(2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol);phosphoric acid;pentakis(prop-2-enoic acid)

C65H133O49P — CID 172829599

IUPACpentakis(2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol);phosphoric acid;pentakis(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.O=P(O)(O)O.OCC(CO)(CO)COCC(CO)(CO)CO.OCC(CO)(CO)COCC(CO)(CO)CO.OCC(CO)(CO)COCC(CO)(CO)CO.OCC(CO)(CO)COCC(CO)(CO)CO.OCC(CO)(CO)COCC(CO)(CO)CO
InChIInChI=1S/5C10H22O7.5C3H4O2.H3O4P/c5*11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16;5*1-2-3(4)5;1-5(2,3)4/h5*11-16H,1-8H2;5*2H,1H2,(H,4,5);(H3,1,2,3,4)
InChIKeyVIKMZQPSVQTHGX-UHFFFAOYSA-N
MW1729.70 g/mol
LogP-15.00
Rot. Bonds55

About pentakis(2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol);phosphoric acid;pentakis(prop-2-enoic acid)

pentakis(2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol);phosphoric acid;pentakis(prop-2-enoic acid) (PubChem CID 172829599) has the molecular formula C65H133O49P and a molecular weight of 1729.70 g/mol. Its IUPAC name is pentakis(2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol);phosphoric acid;pentakis(prop-2-enoic acid).

Molecular Properties

Compound Namepentakis(2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol);phosphoric acid;pentakis(prop-2-enoic acid)
PubChem CID172829599
Molecular FormulaC65H133O49P
Molecular Weight1729.70 g/mol
Exact Mass1728.77
IUPAC Namepentakis(2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol);phosphoric acid;pentakis(prop-2-enoic acid)
SMILESC=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.O=P(O)(O)O.OCC(CO)(CO)COCC(CO)(CO)CO.OCC(CO)(CO)COCC(CO)(CO)CO.OCC(CO)(CO)COCC(CO)(CO)CO.OCC(CO)(CO)COCC(CO)(CO)CO.OCC(CO)(CO)COCC(CO)(CO)CO
InChIInChI=1S/5C10H22O7.5C3H4O2.H3O4P/c5*11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16;5*1-2-3(4)5;1-5(2,3)4/h5*11-16H,1-8H2;5*2H,1H2,(H,4,5);(H3,1,2,3,4)
InChIKeyVIKMZQPSVQTHGX-UHFFFAOYSA-N
XLogP-15.00
TPSA917.31 Ų
H-Bond Donors38
H-Bond Acceptors41
Rotatable Bonds55
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001729.70
LogP ≤ 5-15.00
H-Bond Donors ≤ 538
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze pentakis(2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol);phosphoric acid;pentakis(prop-2-enoic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of pentakis(2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol);phosphoric acid;pentakis(prop-2-enoic acid)?
The IUPAC name of pentakis(2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol);phosphoric acid;pentakis(prop-2-enoic acid) (CID 172829599) is pentakis(2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol);phosphoric acid;pentakis(prop-2-enoic acid).
What is the SMILES notation for pentakis(2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol);phosphoric acid;pentakis(prop-2-enoic acid)?
The canonical SMILES for pentakis(2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol);phosphoric acid;pentakis(prop-2-enoic acid) is C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.C=CC(=O)O.O=P(O)(O)O.OCC(CO)(CO)COCC(CO)(CO)CO.OCC(CO)(CO)COCC(CO)(CO)CO.OCC(CO)(CO)COCC(CO)(CO)CO.OCC(CO)(CO)COCC(CO)(CO)CO.OCC(CO)(CO)COCC(CO)(CO)CO.
What is the InChIKey of pentakis(2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol);phosphoric acid;pentakis(prop-2-enoic acid)?
The InChIKey is VIKMZQPSVQTHGX-UHFFFAOYSA-N. The full InChI is InChI=1S/5C10H22O7.5C3H4O2.H3O4P/c5*11-1-9(2-12,3-13)7-17-8-10(4-14,5-15)6-16;5*1-2-3(4)5;1-5(2,3)4/h5*11-16H,1-8H2;5*2H,1H2,(H,4,5);(H3,1,2,3,4).
What are the key properties of pentakis(2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol);phosphoric acid;pentakis(prop-2-enoic acid)?
pentakis(2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol);phosphoric acid;pentakis(prop-2-enoic acid) has a molecular weight of 1729.70 g/mol, XLogP of -15.00, 55 rotatable bonds, 38 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol);phosphoric acid;pentakis(prop-2-enoic acid) is sourced from PubChem (CID 172829599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).