CID 11954356

C55H59N5NaO20 — CID 11954356

IUPAC—
SMILESCO[C@H]1[C@H](OC(=O)c2ccc(C)[nH]2)[C@H](O)[C@@H](Oc2ccc3c(=O)c(NC(=O)c4c[nH]c(C(=O)Nc5c(O)oc6c(C)c(O[C@H]7OC(C)(C)[C@@H](OC)[C@H](OC(=O)c8ccc(C)[nH]8)[C@@H]7O)ccc6c5=O)c4C)c(O)oc3c2C)OC1(C)C.[Na]
InChIInChI=1S/C55H59N5O20.Na/c1-21-12-16-29(57-21)48(67)77-42-38(63)52(79-54(6,7)44(42)71-10)73-31-18-14-26-36(61)34(50(69)75-40(26)24(31)4)59-46(65)28-20-56-33(23(28)3)47(66)60-35-37(62)27-15-19-32(25(5)41(27)76-51(35)70)74-53-39(64)43(45(72-11)55(8,9)80-53)78-49(68)30-17-13-22(2)58-30;/h12-20,38-39,42-45,52-53,56-58,63-64,69-70H,1-11H3,(H,59,65)(H,60,66);/t38-,39-,42+,43+,44-,45-,52-,53-;/m0./s1
InChIKeyDRGNBBSWHFAURM-AROZTRFPSA-N
MW1133.08 g/mol
LogP5.19
Rot. Bonds14

About CID 11954356

CID 11954356 (PubChem CID 11954356) has the molecular formula C55H59N5NaO20 and a molecular weight of 1133.08 g/mol.

Molecular Properties

Compound NameCID 11954356
PubChem CID11954356
Molecular FormulaC55H59N5NaO20
Molecular Weight1133.08 g/mol
Exact Mass1132.37
IUPAC Name—
SMILESCO[C@H]1[C@H](OC(=O)c2ccc(C)[nH]2)[C@H](O)[C@@H](Oc2ccc3c(=O)c(NC(=O)c4c[nH]c(C(=O)Nc5c(O)oc6c(C)c(O[C@H]7OC(C)(C)[C@@H](OC)[C@H](OC(=O)c8ccc(C)[nH]8)[C@@H]7O)ccc6c5=O)c4C)c(O)oc3c2C)OC1(C)C.[Na]
InChIInChI=1S/C55H59N5O20.Na/c1-21-12-16-29(57-21)48(67)77-42-38(63)52(79-54(6,7)44(42)71-10)73-31-18-14-26-36(61)34(50(69)75-40(26)24(31)4)59-46(65)28-20-56-33(23(28)3)47(66)60-35-37(62)27-15-19-32(25(5)41(27)76-51(35)70)74-53-39(64)43(45(72-11)55(8,9)80-53)78-49(68)30-17-13-22(2)58-30;/h12-20,38-39,42-45,52-53,56-58,63-64,69-70H,1-11H3,(H,59,65)(H,60,66);/t38-,39-,42+,43+,44-,45-,52-,53-;/m0./s1
InChIKeyDRGNBBSWHFAURM-AROZTRFPSA-N
XLogP5.19
TPSA354.89 Ų
H-Bond Donors9
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001133.08
LogP ≤ 55.19
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1020

Analyze CID 11954356 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 CID 11954356?
The IUPAC name of CID 11954356 (CID 11954356) is not available.
What is the SMILES notation for CID 11954356?
The canonical SMILES for CID 11954356 is CO[C@H]1[C@H](OC(=O)c2ccc(C)[nH]2)[C@H](O)[C@@H](Oc2ccc3c(=O)c(NC(=O)c4c[nH]c(C(=O)Nc5c(O)oc6c(C)c(O[C@H]7OC(C)(C)[C@@H](OC)[C@H](OC(=O)c8ccc(C)[nH]8)[C@@H]7O)ccc6c5=O)c4C)c(O)oc3c2C)OC1(C)C.[Na].
What is the InChIKey of CID 11954356?
The InChIKey is DRGNBBSWHFAURM-AROZTRFPSA-N. The full InChI is InChI=1S/C55H59N5O20.Na/c1-21-12-16-29(57-21)48(67)77-42-38(63)52(79-54(6,7)44(42)71-10)73-31-18-14-26-36(61)34(50(69)75-40(26)24(31)4)59-46(65)28-20-56-33(23(28)3)47(66)60-35-37(62)27-15-19-32(25(5)41(27)76-51(35)70)74-53-39(64)43(45(72-11)55(8,9)80-53)78-49(68)30-17-13-22(2)58-30;/h12-20,38-39,42-45,52-53,56-58,63-64,69-70H,1-11H3,(H,59,65)(H,60,66);/t38-,39-,42+,43+,44-,45-,52-,53-;/m0./s1.
What are the key properties of CID 11954356?
CID 11954356 has a molecular weight of 1133.08 g/mol, XLogP of 5.19, 14 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11954356 is sourced from PubChem (CID 11954356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).