CID 163098904

C79H102N2O13 — CID 163098904

IUPAC—
SMILESCC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(OC3OC4(CO)C#CCC5CCCC56CCC5(CCCC7(C5)OC4(CC4C5=C7CC=C5C5(CCCO)COCC7CC89CC4(NNC8CC4(C9)CC8(CCCC8)C8CCCC9CCCC9%10CCC84C%10)C75)C(O)C3O)C6)c2c1O
InChIInChI=1S/C79H102N2O13/c1-45-58(46(2)84)62(86)59-51(61(45)85)31-47(66(89)90)32-55(59)92-67-63(87)65(88)79-34-54-60-52(16-17-53(60)76(94-79)24-9-18-68(38-76)26-27-69(37-68)21-6-13-50(69)14-8-25-77(79,43-83)93-67)74(23-10-30-82)44-91-36-48-33-72-40-73(35-57(72)80-81-78(54,42-72)64(48)74)39-71(19-3-4-20-71)56-15-5-11-49-12-7-22-70(49)28-29-75(56,73)41-70/h16,31-32,48-50,54,56-57,63-65,67,80-83,85-88H,3-7,9-15,17-24,26-30,33-44H2,1-2H3,(H,89,90)
InChIKeyAVGNUDITRATSIL-UHFFFAOYSA-N
MW1287.69 g/mol
LogP12.26
Rot. Bonds8

About CID 163098904

CID 163098904 (PubChem CID 163098904) has the molecular formula C79H102N2O13 and a molecular weight of 1287.69 g/mol.

Molecular Properties

Compound NameCID 163098904
PubChem CID163098904
Molecular FormulaC79H102N2O13
Molecular Weight1287.69 g/mol
Exact Mass1286.74
IUPAC Name—
SMILESCC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(OC3OC4(CO)C#CCC5CCCC56CCC5(CCCC7(C5)OC4(CC4C5=C7CC=C5C5(CCCO)COCC7CC89CC4(NNC8CC4(C9)CC8(CCCC8)C8CCCC9CCCC9%10CCC84C%10)C75)C(O)C3O)C6)c2c1O
InChIInChI=1S/C79H102N2O13/c1-45-58(46(2)84)62(86)59-51(61(45)85)31-47(66(89)90)32-55(59)92-67-63(87)65(88)79-34-54-60-52(16-17-53(60)76(94-79)24-9-18-68(38-76)26-27-69(37-68)21-6-13-50(69)14-8-25-77(79,43-83)93-67)74(23-10-30-82)44-91-36-48-33-72-40-73(35-57(72)80-81-78(54,42-72)64(48)74)39-71(19-3-4-20-71)56-15-5-11-49-12-7-22-70(49)28-29-75(56,73)41-70/h16,31-32,48-50,54,56-57,63-65,67,80-83,85-88H,3-7,9-15,17-24,26-30,33-44H2,1-2H3,(H,89,90)
InChIKeyAVGNUDITRATSIL-UHFFFAOYSA-N
XLogP12.26
TPSA236.73 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001287.69
LogP ≤ 512.26
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 163033387
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CID 162829160
CID 162829160
CID 162835047
CID 162835047
CID 163030674
CID 163030674
CID 162840619
CID 162840619
CID 163102116
CID 163102116
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
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
CID 163088697
CID 163088697

Frequently Asked Questions

What is the IUPAC name of CID 163098904?
The IUPAC name of CID 163098904 (CID 163098904) is not available.
What is the SMILES notation for CID 163098904?
The canonical SMILES for CID 163098904 is CC(=O)c1c(C)c(O)c2cc(C(=O)O)cc(OC3OC4(CO)C#CCC5CCCC56CCC5(CCCC7(C5)OC4(CC4C5=C7CC=C5C5(CCCO)COCC7CC89CC4(NNC8CC4(C9)CC8(CCCC8)C8CCCC9CCCC9%10CCC84C%10)C75)C(O)C3O)C6)c2c1O.
What is the InChIKey of CID 163098904?
The InChIKey is AVGNUDITRATSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H102N2O13/c1-45-58(46(2)84)62(86)59-51(61(45)85)31-47(66(89)90)32-55(59)92-67-63(87)65(88)79-34-54-60-52(16-17-53(60)76(94-79)24-9-18-68(38-76)26-27-69(37-68)21-6-13-50(69)14-8-25-77(79,43-83)93-67)74(23-10-30-82)44-91-36-48-33-72-40-73(35-57(72)80-81-78(54,42-72)64(48)74)39-71(19-3-4-20-71)56-15-5-11-49-12-7-22-70(49)28-29-75(56,73)41-70/h16,31-32,48-50,54,56-57,63-65,67,80-83,85-88H,3-7,9-15,17-24,26-30,33-44H2,1-2H3,(H,89,90).
What are the key properties of CID 163098904?
CID 163098904 has a molecular weight of 1287.69 g/mol, XLogP of 12.26, 8 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163098904 is sourced from PubChem (CID 163098904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).