tetrasodium;2-[[26,27,28-tris(carboxylatomethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate

C36H28Na4O12 — CID 101011682

IUPACtetrasodium;2-[[26,27,28-tris(carboxylatomethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate
SMILESO=C([O-])COc1c2cccc1Cc1cccc(c1OCC(=O)[O-])Cc1cccc(c1OCC(=O)[O-])Cc1cccc(c1OCC(=O)[O-])C2.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C36H32O12.4Na/c37-29(38)17-45-33-21-5-1-6-22(33)14-24-8-3-10-26(35(24)47-19-31(41)42)16-28-12-4-11-27(36(28)48-20-32(43)44)15-25-9-2-7-23(13-21)34(25)46-18-30(39)40;;;;/h1-12H,13-20H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44);;;;/q;4*+1/p-4
InChIKeySRIHEGPWQCXCBA-UHFFFAOYSA-J
MW744.57 g/mol
LogP-13.11
Rot. Bonds12

About tetrasodium;2-[[26,27,28-tris(carboxylatomethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate

tetrasodium;2-[[26,27,28-tris(carboxylatomethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate (PubChem CID 101011682) has the molecular formula C36H28Na4O12 and a molecular weight of 744.57 g/mol. Its IUPAC name is tetrasodium;2-[[26,27,28-tris(carboxylatomethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate.

Molecular Properties

Compound Nametetrasodium;2-[[26,27,28-tris(carboxylatomethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate
PubChem CID101011682
Molecular FormulaC36H28Na4O12
Molecular Weight744.57 g/mol
Exact Mass744.12
IUPAC Nametetrasodium;2-[[26,27,28-tris(carboxylatomethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate
SMILESO=C([O-])COc1c2cccc1Cc1cccc(c1OCC(=O)[O-])Cc1cccc(c1OCC(=O)[O-])Cc1cccc(c1OCC(=O)[O-])C2.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C36H32O12.4Na/c37-29(38)17-45-33-21-5-1-6-22(33)14-24-8-3-10-26(35(24)47-19-31(41)42)16-28-12-4-11-27(36(28)48-20-32(43)44)15-25-9-2-7-23(13-21)34(25)46-18-30(39)40;;;;/h1-12H,13-20H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44);;;;/q;4*+1/p-4
InChIKeySRIHEGPWQCXCBA-UHFFFAOYSA-J
XLogP-13.11
TPSA197.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.57
LogP ≤ 5-13.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze tetrasodium;2-[[26,27,28-tris(carboxylatomethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;2-[[26,27,28-tris(carboxylatomethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate?
The IUPAC name of tetrasodium;2-[[26,27,28-tris(carboxylatomethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate (CID 101011682) is tetrasodium;2-[[26,27,28-tris(carboxylatomethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate.
What is the SMILES notation for tetrasodium;2-[[26,27,28-tris(carboxylatomethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate?
The canonical SMILES for tetrasodium;2-[[26,27,28-tris(carboxylatomethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate is O=C([O-])COc1c2cccc1Cc1cccc(c1OCC(=O)[O-])Cc1cccc(c1OCC(=O)[O-])Cc1cccc(c1OCC(=O)[O-])C2.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;2-[[26,27,28-tris(carboxylatomethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate?
The InChIKey is SRIHEGPWQCXCBA-UHFFFAOYSA-J. The full InChI is InChI=1S/C36H32O12.4Na/c37-29(38)17-45-33-21-5-1-6-22(33)14-24-8-3-10-26(35(24)47-19-31(41)42)16-28-12-4-11-27(36(28)48-20-32(43)44)15-25-9-2-7-23(13-21)34(25)46-18-30(39)40;;;;/h1-12H,13-20H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44);;;;/q;4*+1/p-4.
What are the key properties of tetrasodium;2-[[26,27,28-tris(carboxylatomethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate?
tetrasodium;2-[[26,27,28-tris(carboxylatomethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate has a molecular weight of 744.57 g/mol, XLogP of -13.11, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;2-[[26,27,28-tris(carboxylatomethoxy)-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]acetate is sourced from PubChem (CID 101011682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).