[[17-(diphosphonomethyl)-26,28-dihydroxy-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]-phosphonomethyl]phosphonic acid

C36H44O16P4 — CID 11343454

IUPAC[[17-(diphosphonomethyl)-26,28-dihydroxy-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]-phosphonomethyl]phosphonic acid
SMILESCCCOc1c2cccc1Cc1cc(C(P(=O)(O)O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cc(C(P(=O)(O)O)P(=O)(O)O)cc(c1O)C2
InChIInChI=1S/C36H44O16P4/c1-3-11-51-33-21-7-5-8-22(33)14-26-18-30(36(55(45,46)47)56(48,49)50)20-28(32(26)38)16-24-10-6-9-23(34(24)52-12-4-2)15-27-19-29(17-25(13-21)31(27)37)35(53(39,40)41)54(42,43)44/h5-10,17-20,35-38H,3-4,11-16H2,1-2H3,(H2,39,40,41)(H2,42,43,44)(H2,45,46,47)(H2,48,49,50)
InChIKeyZIWTXPWHTXLQTF-UHFFFAOYSA-N
MW856.63 g/mol
LogP6.06
Rot. Bonds12

About [[17-(diphosphonomethyl)-26,28-dihydroxy-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]-phosphonomethyl]phosphonic acid

[[17-(diphosphonomethyl)-26,28-dihydroxy-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]-phosphonomethyl]phosphonic acid (PubChem CID 11343454) has the molecular formula C36H44O16P4 and a molecular weight of 856.63 g/mol. Its IUPAC name is [[17-(diphosphonomethyl)-26,28-dihydroxy-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]-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[[17-(diphosphonomethyl)-26,28-dihydroxy-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]-phosphonomethyl]phosphonic acid
PubChem CID11343454
Molecular FormulaC36H44O16P4
Molecular Weight856.63 g/mol
Exact Mass856.16
IUPAC Name[[17-(diphosphonomethyl)-26,28-dihydroxy-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]-phosphonomethyl]phosphonic acid
SMILESCCCOc1c2cccc1Cc1cc(C(P(=O)(O)O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cc(C(P(=O)(O)O)P(=O)(O)O)cc(c1O)C2
InChIInChI=1S/C36H44O16P4/c1-3-11-51-33-21-7-5-8-22(33)14-26-18-30(36(55(45,46)47)56(48,49)50)20-28(32(26)38)16-24-10-6-9-23(34(24)52-12-4-2)15-27-19-29(17-25(13-21)31(27)37)35(53(39,40)41)54(42,43)44/h5-10,17-20,35-38H,3-4,11-16H2,1-2H3,(H2,39,40,41)(H2,42,43,44)(H2,45,46,47)(H2,48,49,50)
InChIKeyZIWTXPWHTXLQTF-UHFFFAOYSA-N
XLogP6.06
TPSA289.04 Ų
H-Bond Donors10
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.63
LogP ≤ 56.06
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [[17-(diphosphonomethyl)-26,28-dihydroxy-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]-phosphonomethyl]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[17-(diphosphonomethyl)-26,28-dihydroxy-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]-phosphonomethyl]phosphonic acid?
The IUPAC name of [[17-(diphosphonomethyl)-26,28-dihydroxy-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]-phosphonomethyl]phosphonic acid (CID 11343454) is [[17-(diphosphonomethyl)-26,28-dihydroxy-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]-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [[17-(diphosphonomethyl)-26,28-dihydroxy-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]-phosphonomethyl]phosphonic acid?
The canonical SMILES for [[17-(diphosphonomethyl)-26,28-dihydroxy-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]-phosphonomethyl]phosphonic acid is CCCOc1c2cccc1Cc1cc(C(P(=O)(O)O)P(=O)(O)O)cc(c1O)Cc1cccc(c1OCCC)Cc1cc(C(P(=O)(O)O)P(=O)(O)O)cc(c1O)C2.
What is the InChIKey of [[17-(diphosphonomethyl)-26,28-dihydroxy-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]-phosphonomethyl]phosphonic acid?
The InChIKey is ZIWTXPWHTXLQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44O16P4/c1-3-11-51-33-21-7-5-8-22(33)14-26-18-30(36(55(45,46)47)56(48,49)50)20-28(32(26)38)16-24-10-6-9-23(34(24)52-12-4-2)15-27-19-29(17-25(13-21)31(27)37)35(53(39,40)41)54(42,43)44/h5-10,17-20,35-38H,3-4,11-16H2,1-2H3,(H2,39,40,41)(H2,42,43,44)(H2,45,46,47)(H2,48,49,50).
What are the key properties of [[17-(diphosphonomethyl)-26,28-dihydroxy-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]-phosphonomethyl]phosphonic acid?
[[17-(diphosphonomethyl)-26,28-dihydroxy-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]-phosphonomethyl]phosphonic acid has a molecular weight of 856.63 g/mol, XLogP of 6.06, 12 rotatable bonds, 10 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[17-(diphosphonomethyl)-26,28-dihydroxy-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]-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 11343454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).