(3S,6S,21E)-6-(6,6-dihydroxyoctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11(33),12,14,16,21-heptaene-4,32-dione

C37H51N5O4 — CID 155937508

IUPAC(3S,6S,21E)-6-(6,6-dihydroxyoctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11(33),12,14,16,21-heptaene-4,32-dione
SMILESCCC(O)(O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCC/C=C/CCn2ccc4cc(ccc4c2=O)-c2cnc1[nH]2)CC3
InChIInChI=1S/C37H51N5O4/c1-2-37(45,46)16-9-7-8-12-31-33-38-26-32(39-33)28-13-14-29-27(24-28)15-21-42(35(29)44)20-11-6-4-3-5-10-19-41-22-17-36(18-23-41)25-30(36)34(43)40-31/h4,6,13-15,21,24,26,30-31,45-46H,2-3,5,7-12,16-20,22-23,25H2,1H3,(H,38,39)(H,40,43)/b6-4+/t30-,31+/m1/s1
InChIKeyZYSTUIPWIBTSRG-PZILYNKDSA-N
MW629.85 g/mol
LogP5.82
Rot. Bonds7

About (3S,6S,21E)-6-(6,6-dihydroxyoctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11(33),12,14,16,21-heptaene-4,32-dione

(3S,6S,21E)-6-(6,6-dihydroxyoctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11(33),12,14,16,21-heptaene-4,32-dione (PubChem CID 155937508) has the molecular formula C37H51N5O4 and a molecular weight of 629.85 g/mol. Its IUPAC name is (3S,6S,21E)-6-(6,6-dihydroxyoctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11(33),12,14,16,21-heptaene-4,32-dione.

Molecular Properties

Compound Name(3S,6S,21E)-6-(6,6-dihydroxyoctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11(33),12,14,16,21-heptaene-4,32-dione
PubChem CID155937508
Molecular FormulaC37H51N5O4
Molecular Weight629.85 g/mol
Exact Mass629.39
IUPAC Name(3S,6S,21E)-6-(6,6-dihydroxyoctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11(33),12,14,16,21-heptaene-4,32-dione
SMILESCCC(O)(O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCC/C=C/CCn2ccc4cc(ccc4c2=O)-c2cnc1[nH]2)CC3
InChIInChI=1S/C37H51N5O4/c1-2-37(45,46)16-9-7-8-12-31-33-38-26-32(39-33)28-13-14-29-27(24-28)15-21-42(35(29)44)20-11-6-4-3-5-10-19-41-22-17-36(18-23-41)25-30(36)34(43)40-31/h4,6,13-15,21,24,26,30-31,45-46H,2-3,5,7-12,16-20,22-23,25H2,1H3,(H,38,39)(H,40,43)/b6-4+/t30-,31+/m1/s1
InChIKeyZYSTUIPWIBTSRG-PZILYNKDSA-N
XLogP5.82
TPSA123.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.85
LogP ≤ 55.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,6S,21E)-6-(6,6-dihydroxyoctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11(33),12,14,16,21-heptaene-4,32-dione with MolForge

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Related Compounds

6-bromo-2-(2-hydroxyethyl)isoquinolin-1-one;6-bromo-2-[2-(3-hydroxypropoxy)ethyl]isoquinolin-1-one;6-bromo-2H-isoquinolin-1-one;6-bromo-2-(2-prop-2-enoxyethyl)isoquinolin-1-one;(2S)-N-[(1S)-1-[5-[2-(2-butoxyethyl)-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide;(2S)-N-[(1S)-1-[5-[2-(2-butoxyethyl)-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]spiro[2.5]octane-2-carboxamide;(2S)-N-[(1S)-1-[5-[2-[2-(3-hydroxypropoxy)ethyl]-1-oxoisoquinolin-6-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-7-oxononyl]spiro[2.5]octane-2-carboxamide;2-[2-(3-hydroxypropoxy)ethyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-1-one;(3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione;(3S,6S)-6-(6-oxooctyl)-32-(2-trimethylsilylethoxymethyl)-21-oxa-5,8,18,25,32-pentazahexacyclo[23.2.2.17,10.111,15.114,18.01,3]dotriaconta-7,9,11(31),12,14,16-hexaene-4,30-dione
CID 165071053
N-[(1S)-1-(5-naphthalen-2-yl-1H-imidazol-2-yl)-5-oxoheptyl]-1-azabicyclo[2.2.2]octane-4-carboxamide
CID 141255004
N-[(1S)-7-oxo-1-(5-quinoxalin-6-yl-1H-imidazol-2-yl)nonyl]-1-azabicyclo[2.2.2]octane-4-carboxamide
CID 87331949
6-[4-ethyl-3-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]hexan-3-one
CID 155796150
1-[4-methyl-2-[5-(1-methylindazol-5-yl)-1H-imidazol-2-yl]piperazin-1-yl]-2-phenylethanone
CID 155796185
(2S)-N-[(1S)-1-[5-(2-methylindazol-5-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-propan-2-yl-6-azaspiro[2.5]octane-2-carboxamide
CID 172548633
1-[4-methyl-2-(5-naphthalen-2-yl-1H-imidazol-2-yl)piperazin-1-yl]-2-pyridin-4-ylethanone
CID 155796280
(9S)-9-[[hydroxy-[(2S)-6-methyl-6-azaspiro[2.5]octan-2-yl]methyl]amino]-9-[5-(2-pyrrolidin-1-ylquinolin-6-yl)-1H-imidazol-2-yl]nonan-3-one
CID 166912609
3-methyl-1-[2-[5-[4-[6-[2-[1-(3-methylpentanoyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-1-one
CID 66982085
2-[(2S)-pyrrolidin-2-yl]-5-[6-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazole;2,2,2-trifluoroacetic acid
CID 172682436
tert-butyl 2-[5-(6-methylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 70831233
tert-butyl (2S)-4,4-difluoro-2-[7-[6-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-4-oxo-3H-quinazolin-2-yl]pyrrolidine-1-carboxylate
CID 136608706

Frequently Asked Questions

What is the IUPAC name of (3S,6S,21E)-6-(6,6-dihydroxyoctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11(33),12,14,16,21-heptaene-4,32-dione?
The IUPAC name of (3S,6S,21E)-6-(6,6-dihydroxyoctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11(33),12,14,16,21-heptaene-4,32-dione (CID 155937508) is (3S,6S,21E)-6-(6,6-dihydroxyoctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11(33),12,14,16,21-heptaene-4,32-dione.
What is the SMILES notation for (3S,6S,21E)-6-(6,6-dihydroxyoctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11(33),12,14,16,21-heptaene-4,32-dione?
The canonical SMILES for (3S,6S,21E)-6-(6,6-dihydroxyoctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11(33),12,14,16,21-heptaene-4,32-dione is CCC(O)(O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCC/C=C/CCn2ccc4cc(ccc4c2=O)-c2cnc1[nH]2)CC3.
What is the InChIKey of (3S,6S,21E)-6-(6,6-dihydroxyoctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11(33),12,14,16,21-heptaene-4,32-dione?
The InChIKey is ZYSTUIPWIBTSRG-PZILYNKDSA-N. The full InChI is InChI=1S/C37H51N5O4/c1-2-37(45,46)16-9-7-8-12-31-33-38-26-32(39-33)28-13-14-29-27(24-28)15-21-42(35(29)44)20-11-6-4-3-5-10-19-41-22-17-36(18-23-41)25-30(36)34(43)40-31/h4,6,13-15,21,24,26,30-31,45-46H,2-3,5,7-12,16-20,22-23,25H2,1H3,(H,38,39)(H,40,43)/b6-4+/t30-,31+/m1/s1.
What are the key properties of (3S,6S,21E)-6-(6,6-dihydroxyoctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11(33),12,14,16,21-heptaene-4,32-dione?
(3S,6S,21E)-6-(6,6-dihydroxyoctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11(33),12,14,16,21-heptaene-4,32-dione has a molecular weight of 629.85 g/mol, XLogP of 5.82, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,21E)-6-(6,6-dihydroxyoctyl)-5,8,18,27,34-pentazahexacyclo[25.2.2.17,10.111,15.114,18.01,3]tetratriaconta-7,9,11(33),12,14,16,21-heptaene-4,32-dione is sourced from PubChem (CID 155937508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).