CID 162824588

C48H60N2O13 — CID 162824588

IUPAC—
SMILESCC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@@]6(CCCO)COC[C@H]7C[C@]89CC%10(CCCC%10)C[C@H]8NN[C@@]5(C9)[C@@H]76)CO4)[C@H](O)[C@H]3O)c2c1O
InChIInChI=1S/C48H60N2O13/c1-23-34(24(2)53)38(55)36-28(37(23)54)12-26(42(58)59)13-31(36)62-43-39(56)41(57)48(33(17-52)63-43)15-30-35-25(19-61-48)6-7-29(35)46(10-5-11-51)22-60-18-27-14-45-20-44(8-3-4-9-44)16-32(45)49-50-47(30,21-45)40(27)46/h7,12-13,27,30,32-33,39-41,43,49-52,54-57H,3-6,8-11,14-22H2,1-2H3,(H,58,59)/t27-,30-,32-,33-,39-,40+,41-,43-,45-,46-,47-,48-/m1/s1
InChIKeyHZFKTTCMFZJERX-AEASKFKZSA-N
MW873.01 g/mol
LogP4.06
Rot. Bonds8

About CID 162824588

CID 162824588 (PubChem CID 162824588) has the molecular formula C48H60N2O13 and a molecular weight of 873.01 g/mol.

Molecular Properties

Compound NameCID 162824588
PubChem CID162824588
Molecular FormulaC48H60N2O13
Molecular Weight873.01 g/mol
Exact Mass872.41
IUPAC Name—
SMILESCC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@@]6(CCCO)COC[C@H]7C[C@]89CC%10(CCCC%10)C[C@H]8NN[C@@]5(C9)[C@@H]76)CO4)[C@H](O)[C@H]3O)c2c1O
InChIInChI=1S/C48H60N2O13/c1-23-34(24(2)53)38(55)36-28(37(23)54)12-26(42(58)59)13-31(36)62-43-39(56)41(57)48(33(17-52)63-43)15-30-35-25(19-61-48)6-7-29(35)46(10-5-11-51)22-60-18-27-14-45-20-44(8-3-4-9-44)16-32(45)49-50-47(30,21-45)40(27)46/h7,12-13,27,30,32-33,39-41,43,49-52,54-57H,3-6,8-11,14-22H2,1-2H3,(H,58,59)/t27-,30-,32-,33-,39-,40+,41-,43-,45-,46-,47-,48-/m1/s1
InChIKeyHZFKTTCMFZJERX-AEASKFKZSA-N
XLogP4.06
TPSA236.73 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.01
LogP ≤ 54.06
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 162824588?
The IUPAC name of CID 162824588 (CID 162824588) is not available.
What is the SMILES notation for CID 162824588?
The canonical SMILES for CID 162824588 is CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@H](CO)[C@]4(C[C@@H]5C6=C(CC=C6[C@@]6(CCCO)COC[C@H]7C[C@]89CC%10(CCCC%10)C[C@H]8NN[C@@]5(C9)[C@@H]76)CO4)[C@H](O)[C@H]3O)c2c1O.
What is the InChIKey of CID 162824588?
The InChIKey is HZFKTTCMFZJERX-AEASKFKZSA-N. The full InChI is InChI=1S/C48H60N2O13/c1-23-34(24(2)53)38(55)36-28(37(23)54)12-26(42(58)59)13-31(36)62-43-39(56)41(57)48(33(17-52)63-43)15-30-35-25(19-61-48)6-7-29(35)46(10-5-11-51)22-60-18-27-14-45-20-44(8-3-4-9-44)16-32(45)49-50-47(30,21-45)40(27)46/h7,12-13,27,30,32-33,39-41,43,49-52,54-57H,3-6,8-11,14-22H2,1-2H3,(H,58,59)/t27-,30-,32-,33-,39-,40+,41-,43-,45-,46-,47-,48-/m1/s1.
What are the key properties of CID 162824588?
CID 162824588 has a molecular weight of 873.01 g/mol, XLogP of 4.06, 8 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162824588 is sourced from PubChem (CID 162824588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).