[(26,28-dihydroxy-25,27-dipropoxy-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)-phosphonomethyl]phosphonic acid

C35H40O10P2 — CID 11456678

IUPAC[(26,28-dihydroxy-25,27-dipropoxy-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)-phosphonomethyl]phosphonic acid
SMILESCCCOc1c2cccc1Cc1cc(C(P(=O)(O)O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cccc(c1O)C2
InChIInChI=1S/C35H40O10P2/c1-3-14-44-33-24-10-6-12-26(33)18-28-20-30(35(46(38,39)40)47(41,42)43)21-29(32(28)37)19-27-13-7-11-25(34(27)45-15-4-2)17-23-9-5-8-22(16-24)31(23)36/h5-13,20-21,35-37H,3-4,14-19H2,1-2H3,(H2,38,39,40)(H2,41,42,43)
InChIKeyVCFWCXCSQNOFRX-UHFFFAOYSA-N
MW682.64 g/mol
LogP6.71
Rot. Bonds9

About [(26,28-dihydroxy-25,27-dipropoxy-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)-phosphonomethyl]phosphonic acid

[(26,28-dihydroxy-25,27-dipropoxy-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)-phosphonomethyl]phosphonic acid (PubChem CID 11456678) has the molecular formula C35H40O10P2 and a molecular weight of 682.64 g/mol. Its IUPAC name is [(26,28-dihydroxy-25,27-dipropoxy-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)-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[(26,28-dihydroxy-25,27-dipropoxy-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)-phosphonomethyl]phosphonic acid
PubChem CID11456678
Molecular FormulaC35H40O10P2
Molecular Weight682.64 g/mol
Exact Mass682.21
IUPAC Name[(26,28-dihydroxy-25,27-dipropoxy-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)-phosphonomethyl]phosphonic acid
SMILESCCCOc1c2cccc1Cc1cc(C(P(=O)(O)O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cccc(c1O)C2
InChIInChI=1S/C35H40O10P2/c1-3-14-44-33-24-10-6-12-26(33)18-28-20-30(35(46(38,39)40)47(41,42)43)21-29(32(28)37)19-27-13-7-11-25(34(27)45-15-4-2)17-23-9-5-8-22(16-24)31(23)36/h5-13,20-21,35-37H,3-4,14-19H2,1-2H3,(H2,38,39,40)(H2,41,42,43)
InChIKeyVCFWCXCSQNOFRX-UHFFFAOYSA-N
XLogP6.71
TPSA173.98 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.64
LogP ≤ 56.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(26,28-dihydroxy-25,27-dipropoxy-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)-phosphonomethyl]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(26,28-dihydroxy-25,27-dipropoxy-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)-phosphonomethyl]phosphonic acid?
The IUPAC name of [(26,28-dihydroxy-25,27-dipropoxy-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)-phosphonomethyl]phosphonic acid (CID 11456678) is [(26,28-dihydroxy-25,27-dipropoxy-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)-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [(26,28-dihydroxy-25,27-dipropoxy-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)-phosphonomethyl]phosphonic acid?
The canonical SMILES for [(26,28-dihydroxy-25,27-dipropoxy-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)-phosphonomethyl]phosphonic acid is CCCOc1c2cccc1Cc1cc(C(P(=O)(O)O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cccc(c1O)C2.
What is the InChIKey of [(26,28-dihydroxy-25,27-dipropoxy-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)-phosphonomethyl]phosphonic acid?
The InChIKey is VCFWCXCSQNOFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40O10P2/c1-3-14-44-33-24-10-6-12-26(33)18-28-20-30(35(46(38,39)40)47(41,42)43)21-29(32(28)37)19-27-13-7-11-25(34(27)45-15-4-2)17-23-9-5-8-22(16-24)31(23)36/h5-13,20-21,35-37H,3-4,14-19H2,1-2H3,(H2,38,39,40)(H2,41,42,43).
What are the key properties of [(26,28-dihydroxy-25,27-dipropoxy-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)-phosphonomethyl]phosphonic acid?
[(26,28-dihydroxy-25,27-dipropoxy-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)-phosphonomethyl]phosphonic acid has a molecular weight of 682.64 g/mol, XLogP of 6.71, 9 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(26,28-dihydroxy-25,27-dipropoxy-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)-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 11456678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).