CID 162835047

C58H74N2O13 — CID 162835047

IUPAC—
SMILESCC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(OC3OC(CO)C4(CC5C6=C(CC=C6C6(CCO)COCC7CC89CC5(NNC8CC5(CCC8CCCC%10CCCC%10%11CCC85C%11)C9)C76)CO4)C(O)C3O)c2c1O
InChIInChI=1S/C58H74N2O13/c1-29-42(30(2)63)46(65)44-36(45(29)64)17-32(50(68)69)18-39(44)72-51-47(66)49(67)58(41(22-62)73-51)20-38-43-31(24-71-58)8-9-37(43)55(15-16-61)28-70-23-33-19-53-25-54(21-40(53)59-60-57(38,27-53)48(33)55)12-10-35-6-3-5-34-7-4-11-52(34)13-14-56(35,54)26-52/h9,17-18,33-35,38,40-41,47-49,51,59-62,64-67H,3-8,10-16,19-28H2,1-2H3,(H,68,69)
InChIKeyFAIABONZJDNIEL-UHFFFAOYSA-N
MW1007.23 g/mol
LogP6.65
Rot. Bonds7

About CID 162835047

CID 162835047 (PubChem CID 162835047) has the molecular formula C58H74N2O13 and a molecular weight of 1007.23 g/mol.

Molecular Properties

Compound NameCID 162835047
PubChem CID162835047
Molecular FormulaC58H74N2O13
Molecular Weight1007.23 g/mol
Exact Mass1006.52
IUPAC Name—
SMILESCC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(OC3OC(CO)C4(CC5C6=C(CC=C6C6(CCO)COCC7CC89CC5(NNC8CC5(CCC8CCCC%10CCCC%10%11CCC85C%11)C9)C76)CO4)C(O)C3O)c2c1O
InChIInChI=1S/C58H74N2O13/c1-29-42(30(2)63)46(65)44-36(45(29)64)17-32(50(68)69)18-39(44)72-51-47(66)49(67)58(41(22-62)73-51)20-38-43-31(24-71-58)8-9-37(43)55(15-16-61)28-70-23-33-19-53-25-54(21-40(53)59-60-57(38,27-53)48(33)55)12-10-35-6-3-5-34-7-4-11-52(34)13-14-56(35,54)26-52/h9,17-18,33-35,38,40-41,47-49,51,59-62,64-67H,3-8,10-16,19-28H2,1-2H3,(H,68,69)
InChIKeyFAIABONZJDNIEL-UHFFFAOYSA-N
XLogP6.65
TPSA236.73 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001007.23
LogP ≤ 56.65
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

CID 163030674
CID 163030674
CID 162829160
CID 162829160
CID 163070390
CID 163070390
CID 162833516
CID 162833516
6-acetyl-4-[(1R,2'S,3'R,4R,4'R,6'R,8S,10S,14R,21S,23R,24S)-3',4'-dihydroxy-6'-(hydroxymethyl)-14-(3-hydroxypropyl)spiro[12,20-dioxa-2,3-diazaheptacyclo[12.9.1.11,8.115,18.04,8.010,24.023,25]hexacosa-15,18(25)-diene-21,5'-oxane]-2'-yl]oxy-5-hydroxy-7-methylnaphthalene-2-carboxylic acid
CID 163099627
CID 163033387
CID 163033387
CID 162832581
CID 162832581
CID 163088697
CID 163088697
CID 163098904
CID 163098904
CID 162840619
CID 162840619
CID 163102116
CID 163102116
6-acetyl-5-hydroxy-7-methyl-4-[23,27,28-trihydroxy-15-(2-hydroxyethyl)spiro[13,25,32-trioxa-3,4-diazanonacyclo[14.14.1.12,9.12,11.120,29.05,9.019,31.024,29.015,33]tetratriaconta-16,19(31)-diene-7,1'-cyclopentane]-26-yl]oxynaphthalene-2-carboxylic acid
CID 162841130

Frequently Asked Questions

What is the IUPAC name of CID 162835047?
The IUPAC name of CID 162835047 (CID 162835047) is not available.
What is the SMILES notation for CID 162835047?
The canonical SMILES for CID 162835047 is CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(OC3OC(CO)C4(CC5C6=C(CC=C6C6(CCO)COCC7CC89CC5(NNC8CC5(CCC8CCCC%10CCCC%10%11CCC85C%11)C9)C76)CO4)C(O)C3O)c2c1O.
What is the InChIKey of CID 162835047?
The InChIKey is FAIABONZJDNIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H74N2O13/c1-29-42(30(2)63)46(65)44-36(45(29)64)17-32(50(68)69)18-39(44)72-51-47(66)49(67)58(41(22-62)73-51)20-38-43-31(24-71-58)8-9-37(43)55(15-16-61)28-70-23-33-19-53-25-54(21-40(53)59-60-57(38,27-53)48(33)55)12-10-35-6-3-5-34-7-4-11-52(34)13-14-56(35,54)26-52/h9,17-18,33-35,38,40-41,47-49,51,59-62,64-67H,3-8,10-16,19-28H2,1-2H3,(H,68,69).
What are the key properties of CID 162835047?
CID 162835047 has a molecular weight of 1007.23 g/mol, XLogP of 6.65, 7 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162835047 is sourced from PubChem (CID 162835047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).