[[26,28-dihydroxy-17-[hydroxy(diphosphono)methyl]-25,27-dipropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-hydroxy-phosphonomethyl]phosphonic acid

C36H44O18P4 — CID 73352369

IUPAC[[26,28-dihydroxy-17-[hydroxy(diphosphono)methyl]-25,27-dipropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-hydroxy-phosphonomethyl]phosphonic acid
SMILESCCCOc1c2cccc1Cc1cc(C(O)(P(=O)(O)O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cc(C(O)(P(=O)(O)O)P(=O)(O)O)cc(c1O)C2
InChIInChI=1S/C36H44O18P4/c1-3-11-53-33-21-7-5-8-22(33)14-26-18-30(36(40,57(47,48)49)58(50,51)52)20-28(32(26)38)16-24-10-6-9-23(34(24)54-12-4-2)15-27-19-29(17-25(13-21)31(27)37)35(39,55(41,42)43)56(44,45)46/h5-10,17-20,37-40H,3-4,11-16H2,1-2H3,(H2,41,42,43)(H2,44,45,46)(H2,47,48,49)(H2,50,51,52)
InChIKeyWEUKZLZVXHNRLW-UHFFFAOYSA-N
MW888.63 g/mol
LogP4.27
Rot. Bonds12

About [[26,28-dihydroxy-17-[hydroxy(diphosphono)methyl]-25,27-dipropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-hydroxy-phosphonomethyl]phosphonic acid

[[26,28-dihydroxy-17-[hydroxy(diphosphono)methyl]-25,27-dipropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-hydroxy-phosphonomethyl]phosphonic acid (PubChem CID 73352369) has the molecular formula C36H44O18P4 and a molecular weight of 888.63 g/mol. Its IUPAC name is [[26,28-dihydroxy-17-[hydroxy(diphosphono)methyl]-25,27-dipropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-hydroxy-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[[26,28-dihydroxy-17-[hydroxy(diphosphono)methyl]-25,27-dipropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-hydroxy-phosphonomethyl]phosphonic acid
PubChem CID73352369
Molecular FormulaC36H44O18P4
Molecular Weight888.63 g/mol
Exact Mass888.15
IUPAC Name[[26,28-dihydroxy-17-[hydroxy(diphosphono)methyl]-25,27-dipropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-hydroxy-phosphonomethyl]phosphonic acid
SMILESCCCOc1c2cccc1Cc1cc(C(O)(P(=O)(O)O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cc(C(O)(P(=O)(O)O)P(=O)(O)O)cc(c1O)C2
InChIInChI=1S/C36H44O18P4/c1-3-11-53-33-21-7-5-8-22(33)14-26-18-30(36(40,57(47,48)49)58(50,51)52)20-28(32(26)38)16-24-10-6-9-23(34(24)54-12-4-2)15-27-19-29(17-25(13-21)31(27)37)35(39,55(41,42)43)56(44,45)46/h5-10,17-20,37-40H,3-4,11-16H2,1-2H3,(H2,41,42,43)(H2,44,45,46)(H2,47,48,49)(H2,50,51,52)
InChIKeyWEUKZLZVXHNRLW-UHFFFAOYSA-N
XLogP4.27
TPSA329.50 Ų
H-Bond Donors12
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.63
LogP ≤ 54.27
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [[26,28-dihydroxy-17-[hydroxy(diphosphono)methyl]-25,27-dipropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-hydroxy-phosphonomethyl]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[26,28-dihydroxy-17-[hydroxy(diphosphono)methyl]-25,27-dipropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-hydroxy-phosphonomethyl]phosphonic acid?
The IUPAC name of [[26,28-dihydroxy-17-[hydroxy(diphosphono)methyl]-25,27-dipropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-hydroxy-phosphonomethyl]phosphonic acid (CID 73352369) is [[26,28-dihydroxy-17-[hydroxy(diphosphono)methyl]-25,27-dipropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-hydroxy-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [[26,28-dihydroxy-17-[hydroxy(diphosphono)methyl]-25,27-dipropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-hydroxy-phosphonomethyl]phosphonic acid?
The canonical SMILES for [[26,28-dihydroxy-17-[hydroxy(diphosphono)methyl]-25,27-dipropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-hydroxy-phosphonomethyl]phosphonic acid is CCCOc1c2cccc1Cc1cc(C(O)(P(=O)(O)O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cc(C(O)(P(=O)(O)O)P(=O)(O)O)cc(c1O)C2.
What is the InChIKey of [[26,28-dihydroxy-17-[hydroxy(diphosphono)methyl]-25,27-dipropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-hydroxy-phosphonomethyl]phosphonic acid?
The InChIKey is WEUKZLZVXHNRLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44O18P4/c1-3-11-53-33-21-7-5-8-22(33)14-26-18-30(36(40,57(47,48)49)58(50,51)52)20-28(32(26)38)16-24-10-6-9-23(34(24)54-12-4-2)15-27-19-29(17-25(13-21)31(27)37)35(39,55(41,42)43)56(44,45)46/h5-10,17-20,37-40H,3-4,11-16H2,1-2H3,(H2,41,42,43)(H2,44,45,46)(H2,47,48,49)(H2,50,51,52).
What are the key properties of [[26,28-dihydroxy-17-[hydroxy(diphosphono)methyl]-25,27-dipropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-hydroxy-phosphonomethyl]phosphonic acid?
[[26,28-dihydroxy-17-[hydroxy(diphosphono)methyl]-25,27-dipropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-hydroxy-phosphonomethyl]phosphonic acid has a molecular weight of 888.63 g/mol, XLogP of 4.27, 12 rotatable bonds, 12 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[26,28-dihydroxy-17-[hydroxy(diphosphono)methyl]-25,27-dipropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]-hydroxy-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 73352369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).