CID 163030674

C52H66N2O13 — CID 163030674

IUPAC—
SMILESCC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(OC3OC(CO)C4(CC5C6=C(CC=C6C6(CCCO)COCC7CC89CC5(NNC8CC5(CCCC58CCCC8)C9)C76)CO4)C(O)C3O)c2c1O
InChIInChI=1S/C52H66N2O13/c1-26-37(27(2)57)41(59)39-31(40(26)58)15-29(45(62)63)16-34(39)66-46-42(60)44(61)52(36(20-56)67-46)18-33-38-28(22-65-52)7-8-32(38)50(13-6-14-55)25-64-21-30-17-47-23-49(12-5-11-48(49)9-3-4-10-48)19-35(47)53-54-51(33,24-47)43(30)50/h8,15-16,30,33,35-36,42-44,46,53-56,58-61H,3-7,9-14,17-25H2,1-2H3,(H,62,63)
InChIKeyYOOCINRTOYHTHO-UHFFFAOYSA-N
MW927.10 g/mol
LogP5.24
Rot. Bonds8

About CID 163030674

CID 163030674 (PubChem CID 163030674) has the molecular formula C52H66N2O13 and a molecular weight of 927.10 g/mol.

Molecular Properties

Compound NameCID 163030674
PubChem CID163030674
Molecular FormulaC52H66N2O13
Molecular Weight927.10 g/mol
Exact Mass926.46
IUPAC Name—
SMILESCC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(OC3OC(CO)C4(CC5C6=C(CC=C6C6(CCCO)COCC7CC89CC5(NNC8CC5(CCCC58CCCC8)C9)C76)CO4)C(O)C3O)c2c1O
InChIInChI=1S/C52H66N2O13/c1-26-37(27(2)57)41(59)39-31(40(26)58)15-29(45(62)63)16-34(39)66-46-42(60)44(61)52(36(20-56)67-46)18-33-38-28(22-65-52)7-8-32(38)50(13-6-14-55)25-64-21-30-17-47-23-49(12-5-11-48(49)9-3-4-10-48)19-35(47)53-54-51(33,24-47)43(30)50/h8,15-16,30,33,35-36,42-44,46,53-56,58-61H,3-7,9-14,17-25H2,1-2H3,(H,62,63)
InChIKeyYOOCINRTOYHTHO-UHFFFAOYSA-N
XLogP5.24
TPSA236.73 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500927.10
LogP ≤ 55.24
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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CID 162829160
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CID 162835047
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 162833516
CID 162833516
CID 162832581
CID 162832581
CID 163070390
CID 163070390
CID 162840619
CID 162840619
CID 163088697
CID 163088697
CID 162920835
CID 162920835
CID 163056921
CID 163056921
CID 163098904
CID 163098904

Frequently Asked Questions

What is the IUPAC name of CID 163030674?
The IUPAC name of CID 163030674 (CID 163030674) is not available.
What is the SMILES notation for CID 163030674?
The canonical SMILES for CID 163030674 is CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(OC3OC(CO)C4(CC5C6=C(CC=C6C6(CCCO)COCC7CC89CC5(NNC8CC5(CCCC58CCCC8)C9)C76)CO4)C(O)C3O)c2c1O.
What is the InChIKey of CID 163030674?
The InChIKey is YOOCINRTOYHTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H66N2O13/c1-26-37(27(2)57)41(59)39-31(40(26)58)15-29(45(62)63)16-34(39)66-46-42(60)44(61)52(36(20-56)67-46)18-33-38-28(22-65-52)7-8-32(38)50(13-6-14-55)25-64-21-30-17-47-23-49(12-5-11-48(49)9-3-4-10-48)19-35(47)53-54-51(33,24-47)43(30)50/h8,15-16,30,33,35-36,42-44,46,53-56,58-61H,3-7,9-14,17-25H2,1-2H3,(H,62,63).
What are the key properties of CID 163030674?
CID 163030674 has a molecular weight of 927.10 g/mol, XLogP of 5.24, 8 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163030674 is sourced from PubChem (CID 163030674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).