CID 162823442

C69H90N2O13 — CID 162823442

IUPAC—
SMILESCC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(OC3OC4C(O)C5(CCCC5)CC5OC4(CC4C6=C5CC=C6C5(CCCO)COCC6CC78CC4(NNC7CC4(C8)CC7(CCCC7)C7CCCC8CCCC89CCC74C9)C65)C(O)C3O)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)
InChIKeyIZOONGUWEHMQDT-UHFFFAOYSA-N
MW1155.48 g/mol
LogP9.91
Rot. Bonds7

About CID 162823442

CID 162823442 (PubChem CID 162823442) has the molecular formula C69H90N2O13 and a molecular weight of 1155.48 g/mol.

Molecular Properties

Compound NameCID 162823442
PubChem CID162823442
Molecular FormulaC69H90N2O13
Molecular Weight1155.48 g/mol
Exact Mass1154.64
IUPAC Name—
SMILESCC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(OC3OC4C(O)C5(CCCC5)CC5OC4(CC4C6=C5CC=C6C5(CCCO)COCC6CC78CC4(NNC7CC4(C8)CC7(CCCC7)C7CCCC8CCCC89CCC74C9)C65)C(O)C3O)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)
InChIKeyIZOONGUWEHMQDT-UHFFFAOYSA-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 162823442?
The IUPAC name of CID 162823442 (CID 162823442) is not available.
What is the SMILES notation for CID 162823442?
The canonical SMILES for CID 162823442 is CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(OC3OC4C(O)C5(CCCC5)CC5OC4(CC4C6=C5CC=C6C5(CCCO)COCC6CC78CC4(NNC7CC4(C8)CC7(CCCC7)C7CCCC8CCCC89CCC74C9)C65)C(O)C3O)c2c1O.
What is the InChIKey of CID 162823442?
The InChIKey is IZOONGUWEHMQDT-UHFFFAOYSA-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).
What are the key properties of CID 162823442?
CID 162823442 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 162823442 is sourced from PubChem (CID 162823442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).