CID 162823680

C73H98N2O13 — CID 162823680

IUPAC—
SMILESCC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(OC3OC(CO)C4(CC5C6=C(CC=C6C6(CCCO)COCC7CC89CC5(NNC8CC5(CC8(CCCC8)CC58CCC5(CCCC5)C8)C9)C76)C5(CCCC6(CCC7(CCCC7)C6)C5)O4)C(O)C3O)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)
InChIKeyUTDRWRAXUUQAJV-UHFFFAOYSA-N
MW1211.59 g/mol
LogP11.62
Rot. Bonds8

About CID 162823680

CID 162823680 (PubChem CID 162823680) has the molecular formula C73H98N2O13 and a molecular weight of 1211.59 g/mol.

Molecular Properties

Compound NameCID 162823680
PubChem CID162823680
Molecular FormulaC73H98N2O13
Molecular Weight1211.59 g/mol
Exact Mass1210.71
IUPAC Name—
SMILESCC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(OC3OC(CO)C4(CC5C6=C(CC=C6C6(CCCO)COCC7CC89CC5(NNC8CC5(CC8(CCCC8)CC58CCC5(CCCC5)C8)C9)C76)C5(CCCC6(CCC7(CCCC7)C6)C5)O4)C(O)C3O)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)
InChIKeyUTDRWRAXUUQAJV-UHFFFAOYSA-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 162823680?
The IUPAC name of CID 162823680 (CID 162823680) is not available.
What is the SMILES notation for CID 162823680?
The canonical SMILES for CID 162823680 is CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(OC3OC(CO)C4(CC5C6=C(CC=C6C6(CCCO)COCC7CC89CC5(NNC8CC5(CC8(CCCC8)CC58CCC5(CCCC5)C8)C9)C76)C5(CCCC6(CCC7(CCCC7)C6)C5)O4)C(O)C3O)c2c1O.
What is the InChIKey of CID 162823680?
The InChIKey is UTDRWRAXUUQAJV-UHFFFAOYSA-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).
What are the key properties of CID 162823680?
CID 162823680 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 162823680 is sourced from PubChem (CID 162823680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).