CID 162829160

C56H72N2O13 — CID 162829160

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@@]89C[C@]5(NN[C@@H]8C[C@]5(CCC[C@]58CCC5(CCCC5)C8)C9)[C@H]76)CO4)[C@H](O)[C@H]3O)c2c1O
InChIInChI=1S/C56H72N2O13/c1-29-40(30(2)61)44(63)42-34(43(29)62)17-32(48(66)67)18-37(42)70-49-45(64)47(65)56(39(22-60)71-49)20-36-41-31(24-69-56)7-8-35(41)54(13-6-16-59)28-68-23-33-19-51-26-53(21-38(51)57-58-55(36,27-51)46(33)54)12-5-11-52(53)15-14-50(25-52)9-3-4-10-50/h8,17-18,33,36,38-39,45-47,49,57-60,62-65H,3-7,9-16,19-28H2,1-2H3,(H,66,67)/t33-,36-,38-,39-,45-,46-,47-,49-,51-,52-,53-,54-,55-,56-/m1/s1
InChIKeyHFCZZRVSSOAWLU-RAKXUOLXSA-N
MW981.19 g/mol
LogP6.41
Rot. Bonds8

About CID 162829160

CID 162829160 (PubChem CID 162829160) has the molecular formula C56H72N2O13 and a molecular weight of 981.19 g/mol.

Molecular Properties

Compound NameCID 162829160
PubChem CID162829160
Molecular FormulaC56H72N2O13
Molecular Weight981.19 g/mol
Exact Mass980.50
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@@]89C[C@]5(NN[C@@H]8C[C@]5(CCC[C@]58CCC5(CCCC5)C8)C9)[C@H]76)CO4)[C@H](O)[C@H]3O)c2c1O
InChIInChI=1S/C56H72N2O13/c1-29-40(30(2)61)44(63)42-34(43(29)62)17-32(48(66)67)18-37(42)70-49-45(64)47(65)56(39(22-60)71-49)20-36-41-31(24-69-56)7-8-35(41)54(13-6-16-59)28-68-23-33-19-51-26-53(21-38(51)57-58-55(36,27-51)46(33)54)12-5-11-52(53)15-14-50(25-52)9-3-4-10-50/h8,17-18,33,36,38-39,45-47,49,57-60,62-65H,3-7,9-16,19-28H2,1-2H3,(H,66,67)/t33-,36-,38-,39-,45-,46-,47-,49-,51-,52-,53-,54-,55-,56-/m1/s1
InChIKeyHFCZZRVSSOAWLU-RAKXUOLXSA-N
XLogP6.41
TPSA236.73 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500981.19
LogP ≤ 56.41
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

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CID 162824587
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CID 162825681

Frequently Asked Questions

What is the IUPAC name of CID 162829160?
The IUPAC name of CID 162829160 (CID 162829160) is not available.
What is the SMILES notation for CID 162829160?
The canonical SMILES for CID 162829160 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@@]89C[C@]5(NN[C@@H]8C[C@]5(CCC[C@]58CCC5(CCCC5)C8)C9)[C@H]76)CO4)[C@H](O)[C@H]3O)c2c1O.
What is the InChIKey of CID 162829160?
The InChIKey is HFCZZRVSSOAWLU-RAKXUOLXSA-N. The full InChI is InChI=1S/C56H72N2O13/c1-29-40(30(2)61)44(63)42-34(43(29)62)17-32(48(66)67)18-37(42)70-49-45(64)47(65)56(39(22-60)71-49)20-36-41-31(24-69-56)7-8-35(41)54(13-6-16-59)28-68-23-33-19-51-26-53(21-38(51)57-58-55(36,27-51)46(33)54)12-5-11-52(53)15-14-50(25-52)9-3-4-10-50/h8,17-18,33,36,38-39,45-47,49,57-60,62-65H,3-7,9-16,19-28H2,1-2H3,(H,66,67)/t33-,36-,38-,39-,45-,46-,47-,49-,51-,52-,53-,54-,55-,56-/m1/s1.
What are the key properties of CID 162829160?
CID 162829160 has a molecular weight of 981.19 g/mol, XLogP of 6.41, 8 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162829160 is sourced from PubChem (CID 162829160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).