CID 162823443

C69H90N2O13 — CID 162823443

IUPAC—
SMILESCC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@@H]4[C@@H](O)C5(CCCC5)C[C@H]5O[C@@]4(C[C@@H]4C6=C5CC=C6[C@]5(CCCO)COC[C@@H]6C[C@@]78C[C@]4(NN[C@@H]7C[C@@]4(CC7(CCCC7)[C@@H]7CCC[C@H]9CCC[C@]9%10CC[C@@]74C%10)C8)[C@H]65)[C@H](O)[C@H]3O)c2c1O
InChIInChI=1S/C69H90N2O13/c1-36-49(37(2)73)53(75)51-42(52(36)74)24-38(59(79)80)25-45(51)82-60-54(76)56(77)69-27-44-50-41(46(84-69)28-61(15-3-4-16-61)57(78)58(69)83-60)13-14-43(50)66(20-9-23-72)35-81-30-39-26-64-32-65(29-48(64)70-71-68(44,34-64)55(39)66)31-63(17-5-6-18-63)47-12-7-10-40-11-8-19-62(40)21-22-67(47,65)33-62/h14,24-25,39-40,44,46-48,54-58,60,70-72,74-78H,3-13,15-23,26-35H2,1-2H3,(H,79,80)/t39-,40-,44+,46+,47-,48+,54+,55+,56+,57+,58+,60+,62+,64+,65+,66-,67+,68+,69-/m0/s1
InChIKeyIZOONGUWEHMQDT-GFDGDOESSA-N
MW1155.48 g/mol
LogP9.91
Rot. Bonds7

About CID 162823443

CID 162823443 (PubChem CID 162823443) has the molecular formula C69H90N2O13 and a molecular weight of 1155.48 g/mol.

Molecular Properties

Compound NameCID 162823443
PubChem CID162823443
Molecular FormulaC69H90N2O13
Molecular Weight1155.48 g/mol
Exact Mass1154.64
IUPAC Name—
SMILESCC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@@H]4[C@@H](O)C5(CCCC5)C[C@H]5O[C@@]4(C[C@@H]4C6=C5CC=C6[C@]5(CCCO)COC[C@@H]6C[C@@]78C[C@]4(NN[C@@H]7C[C@@]4(CC7(CCCC7)[C@@H]7CCC[C@H]9CCC[C@]9%10CC[C@@]74C%10)C8)[C@H]65)[C@H](O)[C@H]3O)c2c1O
InChIInChI=1S/C69H90N2O13/c1-36-49(37(2)73)53(75)51-42(52(36)74)24-38(59(79)80)25-45(51)82-60-54(76)56(77)69-27-44-50-41(46(84-69)28-61(15-3-4-16-61)57(78)58(69)83-60)13-14-43(50)66(20-9-23-72)35-81-30-39-26-64-32-65(29-48(64)70-71-68(44,34-64)55(39)66)31-63(17-5-6-18-63)47-12-7-10-40-11-8-19-62(40)21-22-67(47,65)33-62/h14,24-25,39-40,44,46-48,54-58,60,70-72,74-78H,3-13,15-23,26-35H2,1-2H3,(H,79,80)/t39-,40-,44+,46+,47-,48+,54+,55+,56+,57+,58+,60+,62+,64+,65+,66-,67+,68+,69-/m0/s1
InChIKeyIZOONGUWEHMQDT-GFDGDOESSA-N
XLogP9.91
TPSA236.73 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001155.48
LogP ≤ 59.91
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 162823443?
The IUPAC name of CID 162823443 (CID 162823443) is not available.
What is the SMILES notation for CID 162823443?
The canonical SMILES for CID 162823443 is CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@@H]4[C@@H](O)C5(CCCC5)C[C@H]5O[C@@]4(C[C@@H]4C6=C5CC=C6[C@]5(CCCO)COC[C@@H]6C[C@@]78C[C@]4(NN[C@@H]7C[C@@]4(CC7(CCCC7)[C@@H]7CCC[C@H]9CCC[C@]9%10CC[C@@]74C%10)C8)[C@H]65)[C@H](O)[C@H]3O)c2c1O.
What is the InChIKey of CID 162823443?
The InChIKey is IZOONGUWEHMQDT-GFDGDOESSA-N. The full InChI is InChI=1S/C69H90N2O13/c1-36-49(37(2)73)53(75)51-42(52(36)74)24-38(59(79)80)25-45(51)82-60-54(76)56(77)69-27-44-50-41(46(84-69)28-61(15-3-4-16-61)57(78)58(69)83-60)13-14-43(50)66(20-9-23-72)35-81-30-39-26-64-32-65(29-48(64)70-71-68(44,34-64)55(39)66)31-63(17-5-6-18-63)47-12-7-10-40-11-8-19-62(40)21-22-67(47,65)33-62/h14,24-25,39-40,44,46-48,54-58,60,70-72,74-78H,3-13,15-23,26-35H2,1-2H3,(H,79,80)/t39-,40-,44+,46+,47-,48+,54+,55+,56+,57+,58+,60+,62+,64+,65+,66-,67+,68+,69-/m0/s1.
What are the key properties of CID 162823443?
CID 162823443 has a molecular weight of 1155.48 g/mol, XLogP of 9.91, 7 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162823443 is sourced from PubChem (CID 162823443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).