(3S,6S)-6-(6-oxooctyl)-22-oxa-5,8,18,26,33-pentazahexacyclo[24.2.2.17,10.111,15.114,18.01,3]tritriaconta-7,9,11(32),12,14,16-hexaene-4,31-dione

C35H47N5O4 — CID 155140207

IUPAC(3S,6S)-6-(6-oxooctyl)-22-oxa-5,8,18,26,33-pentazahexacyclo[24.2.2.17,10.111,15.114,18.01,3]tritriaconta-7,9,11(32),12,14,16-hexaene-4,31-dione
SMILESCCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCOCCCn2ccc4cc(ccc4c2=O)-c2cnc1[nH]2)CC3
InChIInChI=1S/C35H47N5O4/c1-2-27(41)8-4-3-5-9-30-32-36-24-31(37-32)26-10-11-28-25(22-26)12-17-40(34(28)43)16-7-21-44-20-6-15-39-18-13-35(14-19-39)23-29(35)33(42)38-30/h10-12,17,22,24,29-30H,2-9,13-16,18-21,23H2,1H3,(H,36,37)(H,38,42)/t29-,30+/m1/s1
InChIKeyPLWBVDLCWWJINE-IHLOFXLRSA-N
MW601.79 g/mol
LogP5.39
Rot. Bonds7

About (3S,6S)-6-(6-oxooctyl)-22-oxa-5,8,18,26,33-pentazahexacyclo[24.2.2.17,10.111,15.114,18.01,3]tritriaconta-7,9,11(32),12,14,16-hexaene-4,31-dione

(3S,6S)-6-(6-oxooctyl)-22-oxa-5,8,18,26,33-pentazahexacyclo[24.2.2.17,10.111,15.114,18.01,3]tritriaconta-7,9,11(32),12,14,16-hexaene-4,31-dione (PubChem CID 155140207) has the molecular formula C35H47N5O4 and a molecular weight of 601.79 g/mol. Its IUPAC name is (3S,6S)-6-(6-oxooctyl)-22-oxa-5,8,18,26,33-pentazahexacyclo[24.2.2.17,10.111,15.114,18.01,3]tritriaconta-7,9,11(32),12,14,16-hexaene-4,31-dione.

Molecular Properties

Compound Name(3S,6S)-6-(6-oxooctyl)-22-oxa-5,8,18,26,33-pentazahexacyclo[24.2.2.17,10.111,15.114,18.01,3]tritriaconta-7,9,11(32),12,14,16-hexaene-4,31-dione
PubChem CID155140207
Molecular FormulaC35H47N5O4
Molecular Weight601.79 g/mol
Exact Mass601.36
IUPAC Name(3S,6S)-6-(6-oxooctyl)-22-oxa-5,8,18,26,33-pentazahexacyclo[24.2.2.17,10.111,15.114,18.01,3]tritriaconta-7,9,11(32),12,14,16-hexaene-4,31-dione
SMILESCCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCOCCCn2ccc4cc(ccc4c2=O)-c2cnc1[nH]2)CC3
InChIInChI=1S/C35H47N5O4/c1-2-27(41)8-4-3-5-9-30-32-36-24-31(37-32)26-10-11-28-25(22-26)12-17-40(34(28)43)16-7-21-44-20-6-15-39-18-13-35(14-19-39)23-29(35)33(42)38-30/h10-12,17,22,24,29-30H,2-9,13-16,18-21,23H2,1H3,(H,36,37)(H,38,42)/t29-,30+/m1/s1
InChIKeyPLWBVDLCWWJINE-IHLOFXLRSA-N
XLogP5.39
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.79
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3S,6S)-6-(6-oxooctyl)-22-oxa-5,8,18,26,33-pentazahexacyclo[24.2.2.17,10.111,15.114,18.01,3]tritriaconta-7,9,11(32),12,14,16-hexaene-4,31-dione with MolForge

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Related Compounds

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(2S)-6-methyl-N-[(1S)-1-[5-(2-methyl-1-oxoisoquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-azaspiro[2.5]octane-2-carboxamide
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(2S)-N-[(1S)-1-[5-(7-ethyl-2-methylquinolin-6-yl)-1H-imidazol-2-yl]-7-oxononyl]-6-methyl-6-azaspiro[2.5]octane-2-carboxamide
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(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
CID 155140273
(3S,6S)-6-(6-oxooctyl)-21-oxa-5,8,18,24,31-pentazahexacyclo[22.2.2.17,10.111,15.114,18.01,3]hentriaconta-7,9,11(30),12,14,16-hexaene-4,29-dione
CID 155140292
(3S,6S)-6-(6-oxooctyl)-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-hexaene-4,32-dione
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(2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(4-pyridin-4-ylphenyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 162506638
(2S)-6-methyl-N-[(1S)-7-oxo-1-[5-(4-pyridin-3-ylphenyl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 162506671
(2S)-6-ethyl-N-[(1S)-7-oxo-1-[5-(2-oxo-6-phenyl-1H-pyridin-3-yl)-1H-imidazol-2-yl]nonyl]-6-azaspiro[2.5]octane-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-(6-oxooctyl)-22-oxa-5,8,18,26,33-pentazahexacyclo[24.2.2.17,10.111,15.114,18.01,3]tritriaconta-7,9,11(32),12,14,16-hexaene-4,31-dione?
The IUPAC name of (3S,6S)-6-(6-oxooctyl)-22-oxa-5,8,18,26,33-pentazahexacyclo[24.2.2.17,10.111,15.114,18.01,3]tritriaconta-7,9,11(32),12,14,16-hexaene-4,31-dione (CID 155140207) is (3S,6S)-6-(6-oxooctyl)-22-oxa-5,8,18,26,33-pentazahexacyclo[24.2.2.17,10.111,15.114,18.01,3]tritriaconta-7,9,11(32),12,14,16-hexaene-4,31-dione.
What is the SMILES notation for (3S,6S)-6-(6-oxooctyl)-22-oxa-5,8,18,26,33-pentazahexacyclo[24.2.2.17,10.111,15.114,18.01,3]tritriaconta-7,9,11(32),12,14,16-hexaene-4,31-dione?
The canonical SMILES for (3S,6S)-6-(6-oxooctyl)-22-oxa-5,8,18,26,33-pentazahexacyclo[24.2.2.17,10.111,15.114,18.01,3]tritriaconta-7,9,11(32),12,14,16-hexaene-4,31-dione is CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CC23CCN(CCCOCCCn2ccc4cc(ccc4c2=O)-c2cnc1[nH]2)CC3.
What is the InChIKey of (3S,6S)-6-(6-oxooctyl)-22-oxa-5,8,18,26,33-pentazahexacyclo[24.2.2.17,10.111,15.114,18.01,3]tritriaconta-7,9,11(32),12,14,16-hexaene-4,31-dione?
The InChIKey is PLWBVDLCWWJINE-IHLOFXLRSA-N. The full InChI is InChI=1S/C35H47N5O4/c1-2-27(41)8-4-3-5-9-30-32-36-24-31(37-32)26-10-11-28-25(22-26)12-17-40(34(28)43)16-7-21-44-20-6-15-39-18-13-35(14-19-39)23-29(35)33(42)38-30/h10-12,17,22,24,29-30H,2-9,13-16,18-21,23H2,1H3,(H,36,37)(H,38,42)/t29-,30+/m1/s1.
What are the key properties of (3S,6S)-6-(6-oxooctyl)-22-oxa-5,8,18,26,33-pentazahexacyclo[24.2.2.17,10.111,15.114,18.01,3]tritriaconta-7,9,11(32),12,14,16-hexaene-4,31-dione?
(3S,6S)-6-(6-oxooctyl)-22-oxa-5,8,18,26,33-pentazahexacyclo[24.2.2.17,10.111,15.114,18.01,3]tritriaconta-7,9,11(32),12,14,16-hexaene-4,31-dione has a molecular weight of 601.79 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-(6-oxooctyl)-22-oxa-5,8,18,26,33-pentazahexacyclo[24.2.2.17,10.111,15.114,18.01,3]tritriaconta-7,9,11(32),12,14,16-hexaene-4,31-dione is sourced from PubChem (CID 155140207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).