CID 162823681

C73H98N2O13 — CID 162823681

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(CC8(CCCC8)C[C@]58CCC5(CCCC5)C8)C9)[C@H]76)[C@]5(CCC[C@]6(CCC7(CCCC7)C6)C5)O4)[C@H](O)[C@H]3O)c2c1O
InChIInChI=1S/C73H98N2O13/c1-42-53(43(2)78)57(80)54-46(56(42)79)27-44(61(83)84)28-50(54)86-62-58(81)60(82)73(52(32-77)87-62)30-49-55-47(11-12-48(55)71(88-73)21-9-19-66(38-71)23-22-63(34-66)13-3-4-14-63)70(20-10-26-76)41-85-33-45-29-67-39-69(31-51(67)74-75-72(49,40-67)59(45)70)37-65(17-7-8-18-65)36-68(69)25-24-64(35-68)15-5-6-16-64/h11,27-28,45,49,51-52,58-60,62,74-77,79-82H,3-10,12-26,29-41H2,1-2H3,(H,83,84)/t45-,49-,51+,52-,58-,59-,60-,62-,66-,67-,68-,69+,70+,71-,72-,73-/m1/s1
InChIKeyUTDRWRAXUUQAJV-WNDWQAIXSA-N
MW1211.59 g/mol
LogP11.62
Rot. Bonds8

About CID 162823681

CID 162823681 (PubChem CID 162823681) has the molecular formula C73H98N2O13 and a molecular weight of 1211.59 g/mol.

Molecular Properties

Compound NameCID 162823681
PubChem CID162823681
Molecular FormulaC73H98N2O13
Molecular Weight1211.59 g/mol
Exact Mass1210.71
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(CC8(CCCC8)C[C@]58CCC5(CCCC5)C8)C9)[C@H]76)[C@]5(CCC[C@]6(CCC7(CCCC7)C6)C5)O4)[C@H](O)[C@H]3O)c2c1O
InChIInChI=1S/C73H98N2O13/c1-42-53(43(2)78)57(80)54-46(56(42)79)27-44(61(83)84)28-50(54)86-62-58(81)60(82)73(52(32-77)87-62)30-49-55-47(11-12-48(55)71(88-73)21-9-19-66(38-71)23-22-63(34-66)13-3-4-14-63)70(20-10-26-76)41-85-33-45-29-67-39-69(31-51(67)74-75-72(49,40-67)59(45)70)37-65(17-7-8-18-65)36-68(69)25-24-64(35-68)15-5-6-16-64/h11,27-28,45,49,51-52,58-60,62,74-77,79-82H,3-10,12-26,29-41H2,1-2H3,(H,83,84)/t45-,49-,51+,52-,58-,59-,60-,62-,66-,67-,68-,69+,70+,71-,72-,73-/m1/s1
InChIKeyUTDRWRAXUUQAJV-WNDWQAIXSA-N
XLogP11.62
TPSA236.73 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001211.59
LogP ≤ 511.62
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 162823681?
The IUPAC name of CID 162823681 (CID 162823681) is not available.
What is the SMILES notation for CID 162823681?
The canonical SMILES for CID 162823681 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(CC8(CCCC8)C[C@]58CCC5(CCCC5)C8)C9)[C@H]76)[C@]5(CCC[C@]6(CCC7(CCCC7)C6)C5)O4)[C@H](O)[C@H]3O)c2c1O.
What is the InChIKey of CID 162823681?
The InChIKey is UTDRWRAXUUQAJV-WNDWQAIXSA-N. The full InChI is InChI=1S/C73H98N2O13/c1-42-53(43(2)78)57(80)54-46(56(42)79)27-44(61(83)84)28-50(54)86-62-58(81)60(82)73(52(32-77)87-62)30-49-55-47(11-12-48(55)71(88-73)21-9-19-66(38-71)23-22-63(34-66)13-3-4-14-63)70(20-10-26-76)41-85-33-45-29-67-39-69(31-51(67)74-75-72(49,40-67)59(45)70)37-65(17-7-8-18-65)36-68(69)25-24-64(35-68)15-5-6-16-64/h11,27-28,45,49,51-52,58-60,62,74-77,79-82H,3-10,12-26,29-41H2,1-2H3,(H,83,84)/t45-,49-,51+,52-,58-,59-,60-,62-,66-,67-,68-,69+,70+,71-,72-,73-/m1/s1.
What are the key properties of CID 162823681?
CID 162823681 has a molecular weight of 1211.59 g/mol, XLogP of 11.62, 8 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162823681 is sourced from PubChem (CID 162823681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).