[25,26,27,28-tetrahydroxy-11,17,23-tris(phosphonomethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methylphosphonic acid

C32H36O16P4 — CID 14295338

IUPAC[25,26,27,28-tetrahydroxy-11,17,23-tris(phosphonomethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methylphosphonic acid
SMILESO=P(O)(O)Cc1cc2c(O)c(c1)Cc1cc(CP(=O)(O)O)cc(c1O)Cc1cc(CP(=O)(O)O)cc(c1O)Cc1cc(CP(=O)(O)O)cc(c1O)C2
InChIInChI=1S/C32H36O16P4/c33-29-21-1-17(13-49(37,38)39)2-22(29)10-24-5-19(15-51(43,44)45)6-27(31(24)35)12-28-8-20(16-52(46,47)48)7-26(32(28)36)11-25-4-18(14-50(40,41)42)3-23(9-21)30(25)34/h1-8,33-36H,9-16H2,(H2,37,38,39)(H2,40,41,42)(H2,43,44,45)(H2,46,47,48)
InChIKeyHXGDFDVLRPRMJW-UHFFFAOYSA-N
MW800.52 g/mol
LogP3.90
Rot. Bonds8

About [25,26,27,28-tetrahydroxy-11,17,23-tris(phosphonomethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methylphosphonic acid

[25,26,27,28-tetrahydroxy-11,17,23-tris(phosphonomethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methylphosphonic acid (PubChem CID 14295338) has the molecular formula C32H36O16P4 and a molecular weight of 800.52 g/mol. Its IUPAC name is [25,26,27,28-tetrahydroxy-11,17,23-tris(phosphonomethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methylphosphonic acid.

Molecular Properties

Compound Name[25,26,27,28-tetrahydroxy-11,17,23-tris(phosphonomethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methylphosphonic acid
PubChem CID14295338
Molecular FormulaC32H36O16P4
Molecular Weight800.52 g/mol
Exact Mass800.10
IUPAC Name[25,26,27,28-tetrahydroxy-11,17,23-tris(phosphonomethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methylphosphonic acid
SMILESO=P(O)(O)Cc1cc2c(O)c(c1)Cc1cc(CP(=O)(O)O)cc(c1O)Cc1cc(CP(=O)(O)O)cc(c1O)Cc1cc(CP(=O)(O)O)cc(c1O)C2
InChIInChI=1S/C32H36O16P4/c33-29-21-1-17(13-49(37,38)39)2-22(29)10-24-5-19(15-51(43,44)45)6-27(31(24)35)12-28-8-20(16-52(46,47)48)7-26(32(28)36)11-25-4-18(14-50(40,41)42)3-23(9-21)30(25)34/h1-8,33-36H,9-16H2,(H2,37,38,39)(H2,40,41,42)(H2,43,44,45)(H2,46,47,48)
InChIKeyHXGDFDVLRPRMJW-UHFFFAOYSA-N
XLogP3.90
TPSA311.04 Ų
H-Bond Donors12
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.52
LogP ≤ 53.90
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [25,26,27,28-tetrahydroxy-11,17,23-tris(phosphonomethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methylphosphonic 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 [25,26,27,28-tetrahydroxy-11,17,23-tris(phosphonomethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methylphosphonic acid?
The IUPAC name of [25,26,27,28-tetrahydroxy-11,17,23-tris(phosphonomethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methylphosphonic acid (CID 14295338) is [25,26,27,28-tetrahydroxy-11,17,23-tris(phosphonomethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methylphosphonic acid.
What is the SMILES notation for [25,26,27,28-tetrahydroxy-11,17,23-tris(phosphonomethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methylphosphonic acid?
The canonical SMILES for [25,26,27,28-tetrahydroxy-11,17,23-tris(phosphonomethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methylphosphonic acid is O=P(O)(O)Cc1cc2c(O)c(c1)Cc1cc(CP(=O)(O)O)cc(c1O)Cc1cc(CP(=O)(O)O)cc(c1O)Cc1cc(CP(=O)(O)O)cc(c1O)C2.
What is the InChIKey of [25,26,27,28-tetrahydroxy-11,17,23-tris(phosphonomethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methylphosphonic acid?
The InChIKey is HXGDFDVLRPRMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36O16P4/c33-29-21-1-17(13-49(37,38)39)2-22(29)10-24-5-19(15-51(43,44)45)6-27(31(24)35)12-28-8-20(16-52(46,47)48)7-26(32(28)36)11-25-4-18(14-50(40,41)42)3-23(9-21)30(25)34/h1-8,33-36H,9-16H2,(H2,37,38,39)(H2,40,41,42)(H2,43,44,45)(H2,46,47,48).
What are the key properties of [25,26,27,28-tetrahydroxy-11,17,23-tris(phosphonomethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methylphosphonic acid?
[25,26,27,28-tetrahydroxy-11,17,23-tris(phosphonomethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methylphosphonic acid has a molecular weight of 800.52 g/mol, XLogP of 3.90, 8 rotatable bonds, 12 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [25,26,27,28-tetrahydroxy-11,17,23-tris(phosphonomethyl)-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methylphosphonic acid is sourced from PubChem (CID 14295338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).