CID 162825397

C60H78N2O13 — CID 162825397

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(CCO)COC[C@@H]7C[C@]89C[C@@]5(NN[C@@H]8C[C@]5(CCC[C@]58CCC5(CCCC5)C8)C9)[C@H]76)C5(CCCCC5)O4)[C@H](O)[C@H]3O)c2c1O
InChIInChI=1S/C60H78N2O13/c1-32-43(33(2)65)47(67)44-36(46(32)66)21-34(51(70)71)22-40(44)73-52-48(68)50(69)60(42(26-64)74-52)24-39-45-37(9-10-38(45)58(75-60)15-4-3-5-16-58)57(19-20-63)31-72-27-35-23-54-29-56(25-41(54)61-62-59(39,30-54)49(35)57)14-8-13-55(56)18-17-53(28-55)11-6-7-12-53/h9,21-22,35,39,41-42,48-50,52,61-64,66-69H,3-8,10-20,23-31H2,1-2H3,(H,70,71)/t35-,39+,41+,42+,48+,49+,50+,52+,54-,55+,56+,57+,59-,60+/m0/s1
InChIKeyGIBLKEUZWSPOHS-VUXNHSOSSA-N
MW1035.28 g/mol
LogP7.72
Rot. Bonds7

About CID 162825397

CID 162825397 (PubChem CID 162825397) has the molecular formula C60H78N2O13 and a molecular weight of 1035.28 g/mol.

Molecular Properties

Compound NameCID 162825397
PubChem CID162825397
Molecular FormulaC60H78N2O13
Molecular Weight1035.28 g/mol
Exact Mass1034.55
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(CCO)COC[C@@H]7C[C@]89C[C@@]5(NN[C@@H]8C[C@]5(CCC[C@]58CCC5(CCCC5)C8)C9)[C@H]76)C5(CCCCC5)O4)[C@H](O)[C@H]3O)c2c1O
InChIInChI=1S/C60H78N2O13/c1-32-43(33(2)65)47(67)44-36(46(32)66)21-34(51(70)71)22-40(44)73-52-48(68)50(69)60(42(26-64)74-52)24-39-45-37(9-10-38(45)58(75-60)15-4-3-5-16-58)57(19-20-63)31-72-27-35-23-54-29-56(25-41(54)61-62-59(39,30-54)49(35)57)14-8-13-55(56)18-17-53(28-55)11-6-7-12-53/h9,21-22,35,39,41-42,48-50,52,61-64,66-69H,3-8,10-20,23-31H2,1-2H3,(H,70,71)/t35-,39+,41+,42+,48+,49+,50+,52+,54-,55+,56+,57+,59-,60+/m0/s1
InChIKeyGIBLKEUZWSPOHS-VUXNHSOSSA-N
XLogP7.72
TPSA236.73 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001035.28
LogP ≤ 57.72
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 162825397?
The IUPAC name of CID 162825397 (CID 162825397) is not available.
What is the SMILES notation for CID 162825397?
The canonical SMILES for CID 162825397 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(CCO)COC[C@@H]7C[C@]89C[C@@]5(NN[C@@H]8C[C@]5(CCC[C@]58CCC5(CCCC5)C8)C9)[C@H]76)C5(CCCCC5)O4)[C@H](O)[C@H]3O)c2c1O.
What is the InChIKey of CID 162825397?
The InChIKey is GIBLKEUZWSPOHS-VUXNHSOSSA-N. The full InChI is InChI=1S/C60H78N2O13/c1-32-43(33(2)65)47(67)44-36(46(32)66)21-34(51(70)71)22-40(44)73-52-48(68)50(69)60(42(26-64)74-52)24-39-45-37(9-10-38(45)58(75-60)15-4-3-5-16-58)57(19-20-63)31-72-27-35-23-54-29-56(25-41(54)61-62-59(39,30-54)49(35)57)14-8-13-55(56)18-17-53(28-55)11-6-7-12-53/h9,21-22,35,39,41-42,48-50,52,61-64,66-69H,3-8,10-20,23-31H2,1-2H3,(H,70,71)/t35-,39+,41+,42+,48+,49+,50+,52+,54-,55+,56+,57+,59-,60+/m0/s1.
What are the key properties of CID 162825397?
CID 162825397 has a molecular weight of 1035.28 g/mol, XLogP of 7.72, 7 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162825397 is sourced from PubChem (CID 162825397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).