CID 162840619

C66H86N2O13 — CID 162840619

IUPAC—
SMILESCC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@@H]4[C@H](O)C5(CCCC5)C[C@H]5O[C@@]4(C[C@@H]4C6=C5CC=C6[C@@]5(CCCO)COC[C@H]6C[C@@]78C[C@]4(NN[C@@H]7C4(CCCC4)[C@@]4(CCC[C@]47CCC4(CCCC4)C7)C8)[C@@H]65)[C@H](O)[C@H]3O)c2c1O
InChIInChI=1S/C66H86N2O13/c1-35-45(36(2)70)49(72)47-40(48(35)71)25-37(55(76)77)26-43(47)79-56-50(73)52(74)66-28-42-46-39(44(81-66)29-59(15-5-6-16-59)53(75)54(66)80-56)11-12-41(46)62(18-10-24-69)34-78-30-38-27-60-32-64(21-9-17-61(64)23-22-58(31-61)13-3-4-14-58)63(19-7-8-20-63)57(60)67-68-65(42,33-60)51(38)62/h12,25-26,38,42,44,50-54,56-57,67-69,71-75H,3-11,13-24,27-34H2,1-2H3,(H,76,77)/t38-,42-,44-,50-,51+,52-,53+,54-,56-,57+,60-,61-,62-,64+,65-,66+/m1/s1
InChIKeyYQDQGMREHIHKGC-ITMSXJNTSA-N
MW1115.41 g/mol
LogP9.28
Rot. Bonds7

About CID 162840619

CID 162840619 (PubChem CID 162840619) has the molecular formula C66H86N2O13 and a molecular weight of 1115.41 g/mol.

Molecular Properties

Compound NameCID 162840619
PubChem CID162840619
Molecular FormulaC66H86N2O13
Molecular Weight1115.41 g/mol
Exact Mass1114.61
IUPAC Name—
SMILESCC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@@H]4[C@H](O)C5(CCCC5)C[C@H]5O[C@@]4(C[C@@H]4C6=C5CC=C6[C@@]5(CCCO)COC[C@H]6C[C@@]78C[C@]4(NN[C@@H]7C4(CCCC4)[C@@]4(CCC[C@]47CCC4(CCCC4)C7)C8)[C@@H]65)[C@H](O)[C@H]3O)c2c1O
InChIInChI=1S/C66H86N2O13/c1-35-45(36(2)70)49(72)47-40(48(35)71)25-37(55(76)77)26-43(47)79-56-50(73)52(74)66-28-42-46-39(44(81-66)29-59(15-5-6-16-59)53(75)54(66)80-56)11-12-41(46)62(18-10-24-69)34-78-30-38-27-60-32-64(21-9-17-61(64)23-22-58(31-61)13-3-4-14-58)63(19-7-8-20-63)57(60)67-68-65(42,33-60)51(38)62/h12,25-26,38,42,44,50-54,56-57,67-69,71-75H,3-11,13-24,27-34H2,1-2H3,(H,76,77)/t38-,42-,44-,50-,51+,52-,53+,54-,56-,57+,60-,61-,62-,64+,65-,66+/m1/s1
InChIKeyYQDQGMREHIHKGC-ITMSXJNTSA-N
XLogP9.28
TPSA236.73 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001115.41
LogP ≤ 59.28
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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Frequently Asked Questions

What is the IUPAC name of CID 162840619?
The IUPAC name of CID 162840619 (CID 162840619) is not available.
What is the SMILES notation for CID 162840619?
The canonical SMILES for CID 162840619 is CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(O[C@@H]3O[C@@H]4[C@H](O)C5(CCCC5)C[C@H]5O[C@@]4(C[C@@H]4C6=C5CC=C6[C@@]5(CCCO)COC[C@H]6C[C@@]78C[C@]4(NN[C@@H]7C4(CCCC4)[C@@]4(CCC[C@]47CCC4(CCCC4)C7)C8)[C@@H]65)[C@H](O)[C@H]3O)c2c1O.
What is the InChIKey of CID 162840619?
The InChIKey is YQDQGMREHIHKGC-ITMSXJNTSA-N. The full InChI is InChI=1S/C66H86N2O13/c1-35-45(36(2)70)49(72)47-40(48(35)71)25-37(55(76)77)26-43(47)79-56-50(73)52(74)66-28-42-46-39(44(81-66)29-59(15-5-6-16-59)53(75)54(66)80-56)11-12-41(46)62(18-10-24-69)34-78-30-38-27-60-32-64(21-9-17-61(64)23-22-58(31-61)13-3-4-14-58)63(19-7-8-20-63)57(60)67-68-65(42,33-60)51(38)62/h12,25-26,38,42,44,50-54,56-57,67-69,71-75H,3-11,13-24,27-34H2,1-2H3,(H,76,77)/t38-,42-,44-,50-,51+,52-,53+,54-,56-,57+,60-,61-,62-,64+,65-,66+/m1/s1.
What are the key properties of CID 162840619?
CID 162840619 has a molecular weight of 1115.41 g/mol, XLogP of 9.28, 7 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162840619 is sourced from PubChem (CID 162840619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).