CID 163099744

C75H100N4O9 — CID 163099744

IUPAC—
SMILESCCC1CCC2C(C1)C1C=CC(=O)C3(Cc4ccc(O)c(OC)c4)CCCC3CC#CN/C(=N\C)Nc3cc(cc4c3OC#CCC3CC(CNC)(CC35C=CC3CC6CCC(CO)C6OC3(O)C5)O4)C13CCC1(CCC4(CCCC4)C1)C3C2CCCO
InChIInChI=1S/C75H100N4O9/c1-5-48-16-20-56-57(15-10-34-80)67-70(30-29-69(44-70)25-6-7-26-69)31-32-74(67)55-39-60(79-68(77-3)78-33-9-13-52-12-8-27-73(52,64(83)23-21-59(74)58(56)36-48)41-49-17-22-61(82)62(37-49)85-4)66-63(40-55)87-72(47-76-2)42-54(14-11-35-86-66)71(45-72)28-24-53-38-50-18-19-51(43-81)65(50)88-75(53,84)46-71/h17,21-24,28,37,39-40,48,50-54,56-59,65,67,76,80-82,84H,5-8,10,12-16,18-20,25-27,29-32,34,36,38,41-47H2,1-4H3,(H2,77,78,79)
InChIKeyVVBDAYYQNPVYSH-UHFFFAOYSA-N
MW1201.64 g/mol
LogP12.30
Rot. Bonds10

About CID 163099744

CID 163099744 (PubChem CID 163099744) has the molecular formula C75H100N4O9 and a molecular weight of 1201.64 g/mol.

Molecular Properties

Compound NameCID 163099744
PubChem CID163099744
Molecular FormulaC75H100N4O9
Molecular Weight1201.64 g/mol
Exact Mass1200.75
IUPAC Name—
SMILESCCC1CCC2C(C1)C1C=CC(=O)C3(Cc4ccc(O)c(OC)c4)CCCC3CC#CN/C(=N\C)Nc3cc(cc4c3OC#CCC3CC(CNC)(CC35C=CC3CC6CCC(CO)C6OC3(O)C5)O4)C13CCC1(CCC4(CCCC4)C1)C3C2CCCO
InChIInChI=1S/C75H100N4O9/c1-5-48-16-20-56-57(15-10-34-80)67-70(30-29-69(44-70)25-6-7-26-69)31-32-74(67)55-39-60(79-68(77-3)78-33-9-13-52-12-8-27-73(52,64(83)23-21-59(74)58(56)36-48)41-49-17-22-61(82)62(37-49)85-4)66-63(40-55)87-72(47-76-2)42-54(14-11-35-86-66)71(45-72)28-24-53-38-50-18-19-51(43-81)65(50)88-75(53,84)46-71/h17,21-24,28,37,39-40,48,50-54,56-59,65,67,76,80-82,84H,5-8,10,12-16,18-20,25-27,29-32,34,36,38,41-47H2,1-4H3,(H2,77,78,79)
InChIKeyVVBDAYYQNPVYSH-UHFFFAOYSA-N
XLogP12.30
TPSA183.36 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001201.64
LogP ≤ 512.30
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

11-ethyl-46-hydroxy-18-[(4-hydroxy-3-methoxyphenyl)methyl]-43-(hydroxymethyl)-7-(3-hydroxypropyl)-51-(methylaminomethyl)-27-methylimino-31,45,52-trioxa-26,28-diazadodecacyclo[27.25.1.137,48.148,51.02,6.02,14.08,13.018,22.030,53.034,49.038,46.040,44]heptapentaconta-1(55),15,29,53-tetraen-24,32-diyn-17-one
CID 162839467
CID 162831674
CID 162831674
CID 162831673
CID 162831673
(2S,6R,8S,11S,13S,14R,15E,18S,22S,35S,36R,38R)-36-[(2R)-2-cyclopentyloxy-2-hydroxyethyl]-11-ethyl-18-[(4-hydroxy-3-methoxyphenyl)methyl]-38-(methylaminomethyl)-27-methylimino-31,39-dioxa-26,28-diazaoctacyclo[27.12.1.135,38.02,6.02,14.08,13.018,22.030,40]tritetraconta-1(42),15,29,40-tetraen-24,32-diyn-17-one
CID 162836030
36-(2-cyclohexyloxy-2-hydroxyethyl)-11-ethyl-18-[(4-hydroxy-3-methoxyphenyl)methyl]-7-(3-hydroxypropyl)-38-(methylaminomethyl)-27-methylimino-31,39-dioxa-26,28-diazaoctacyclo[27.12.1.135,38.02,6.02,14.08,13.018,22.030,40]tritetraconta-1(42),9,15,29,40-pentaen-24,32-diyn-17-one
CID 163102215
(2R,6S,7R,8R,11R,13S,14S,15E,18R,22S)-11-ethyl-31-[(1S,3S)-3-[(2S)-2-hexoxy-2-hydroxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-30-hydroxy-18-[(4-hydroxy-3-methoxyphenyl)methyl]-7-(3-hydroxypropyl)-27-methylimino-26,28-diazahexacyclo[27.3.1.02,6.02,14.08,13.018,22]tritriaconta-1(33),15,29,31-tetraen-24-yn-17-one
CID 163095197
(2S,6R,9S,10S,11E,14R,18S)-9-butyl-26-hydroxy-27-[(1R,3S)-3-[(2R)-2-hydroxy-2-methoxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-14-[(4-hydroxy-3-methoxyphenyl)methyl]-23-methylimino-22,24-diazapentacyclo[23.3.1.02,6.02,10.014,18]nonacosa-1(29),11,25,27-tetraen-20-yn-13-one
CID 162891692
(2S,6R,9S,10R,11E,14R,18S)-9-butyl-27-[(1S,3R)-3-[(2S)-2-hexoxy-2-hydroxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-26-hydroxy-14-[(4-hydroxy-3-methoxyphenyl)methyl]-23-methylimino-22,24-diazapentacyclo[23.3.1.02,6.02,10.014,18]nonacosa-1(29),11,25,27-tetraen-20-yn-13-one
CID 162836784
(3R,4E,7S,11S)-19-hydroxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-20-[(1R,3R)-3-[2-[[[(2S)-2-hydroxypropyl]amino]methoxy]ethyl]-1-(methylaminomethyl)cyclopentyl]oxy-16-methylimino-3-pentylspiro[15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yne-2,1'-cyclopentane]-6-one
CID 163099994
19-hydroxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-20-[3-(2-methoxyethyl)-1-(methylaminomethyl)cyclopentyl]oxy-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one
CID 163084773
(7R,11R)-19-hydroxy-20-[(1S,3S)-3-[(2R)-2-hydroxy-2-(3-hydroxypropoxy)ethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one
CID 163038362
(3R)-3-ethyl-5-[(3R,4E,7S,11S)-19-hydroxy-20-[(1R,3R)-3-[(2R)-2-hydroxy-2-methoxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-16-methylimino-6-oxospiro[15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yne-2,1'-cyclopentane]-3-yl]pentanal
CID 162926785

Frequently Asked Questions

What is the IUPAC name of CID 163099744?
The IUPAC name of CID 163099744 (CID 163099744) is not available.
What is the SMILES notation for CID 163099744?
The canonical SMILES for CID 163099744 is CCC1CCC2C(C1)C1C=CC(=O)C3(Cc4ccc(O)c(OC)c4)CCCC3CC#CN/C(=N\C)Nc3cc(cc4c3OC#CCC3CC(CNC)(CC35C=CC3CC6CCC(CO)C6OC3(O)C5)O4)C13CCC1(CCC4(CCCC4)C1)C3C2CCCO.
What is the InChIKey of CID 163099744?
The InChIKey is VVBDAYYQNPVYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H100N4O9/c1-5-48-16-20-56-57(15-10-34-80)67-70(30-29-69(44-70)25-6-7-26-69)31-32-74(67)55-39-60(79-68(77-3)78-33-9-13-52-12-8-27-73(52,64(83)23-21-59(74)58(56)36-48)41-49-17-22-61(82)62(37-49)85-4)66-63(40-55)87-72(47-76-2)42-54(14-11-35-86-66)71(45-72)28-24-53-38-50-18-19-51(43-81)65(50)88-75(53,84)46-71/h17,21-24,28,37,39-40,48,50-54,56-59,65,67,76,80-82,84H,5-8,10,12-16,18-20,25-27,29-32,34,36,38,41-47H2,1-4H3,(H2,77,78,79).
What are the key properties of CID 163099744?
CID 163099744 has a molecular weight of 1201.64 g/mol, XLogP of 12.30, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163099744 is sourced from PubChem (CID 163099744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).