19-hydroxy-14-(octylamino)-15-octylimino-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,16(24),19,21,25-decaene-6,8,17-trione

C40H44N4O4 — CID 136643487

IUPAC19-hydroxy-14-(octylamino)-15-octylimino-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,16(24),19,21,25-decaene-6,8,17-trione
SMILESCCCCCCCC/N=c1/c(NCCCCCCCC)c2c3ccc4c(=O)[nH]c(=O)c5ccc(c6ccc7c(O)[nH]c(=O)c1c7c62)c3c54
InChIInChI=1S/C40H44N4O4/c1-3-5-7-9-11-13-21-41-35-33-25-17-20-27-30-26(37(45)43-38(27)46)18-15-23(29(25)30)24-16-19-28-32(31(24)33)34(40(48)44-39(28)47)36(35)42-22-14-12-10-8-6-4-2/h15-20,41H,3-14,21-22H2,1-2H3,(H,43,45,46)(H2,44,47,48)/b42-36+
InChIKeyBZGGFGUNTDEPMP-VSQDTCQZSA-N
MW644.82 g/mol
LogP8.40
Rot. Bonds15

About 19-hydroxy-14-(octylamino)-15-octylimino-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,16(24),19,21,25-decaene-6,8,17-trione

19-hydroxy-14-(octylamino)-15-octylimino-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,16(24),19,21,25-decaene-6,8,17-trione (PubChem CID 136643487) has the molecular formula C40H44N4O4 and a molecular weight of 644.82 g/mol. Its IUPAC name is 19-hydroxy-14-(octylamino)-15-octylimino-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,16(24),19,21,25-decaene-6,8,17-trione.

Molecular Properties

Compound Name19-hydroxy-14-(octylamino)-15-octylimino-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,16(24),19,21,25-decaene-6,8,17-trione
PubChem CID136643487
Molecular FormulaC40H44N4O4
Molecular Weight644.82 g/mol
Exact Mass644.34
IUPAC Name19-hydroxy-14-(octylamino)-15-octylimino-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,16(24),19,21,25-decaene-6,8,17-trione
SMILESCCCCCCCC/N=c1/c(NCCCCCCCC)c2c3ccc4c(=O)[nH]c(=O)c5ccc(c6ccc7c(O)[nH]c(=O)c1c7c62)c3c54
InChIInChI=1S/C40H44N4O4/c1-3-5-7-9-11-13-21-41-35-33-25-17-20-27-30-26(37(45)43-38(27)46)18-15-23(29(25)30)24-16-19-28-32(31(24)33)34(40(48)44-39(28)47)36(35)42-22-14-12-10-8-6-4-2/h15-20,41H,3-14,21-22H2,1-2H3,(H,43,45,46)(H2,44,47,48)/b42-36+
InChIKeyBZGGFGUNTDEPMP-VSQDTCQZSA-N
XLogP8.40
TPSA127.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.82
LogP ≤ 58.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 19-hydroxy-14-(octylamino)-15-octylimino-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,16(24),19,21,25-decaene-6,8,17-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-hydroxy-14-(octylamino)-15-octylimino-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,16(24),19,21,25-decaene-6,8,17-trione?
The IUPAC name of 19-hydroxy-14-(octylamino)-15-octylimino-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,16(24),19,21,25-decaene-6,8,17-trione (CID 136643487) is 19-hydroxy-14-(octylamino)-15-octylimino-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,16(24),19,21,25-decaene-6,8,17-trione.
What is the SMILES notation for 19-hydroxy-14-(octylamino)-15-octylimino-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,16(24),19,21,25-decaene-6,8,17-trione?
The canonical SMILES for 19-hydroxy-14-(octylamino)-15-octylimino-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,16(24),19,21,25-decaene-6,8,17-trione is CCCCCCCC/N=c1/c(NCCCCCCCC)c2c3ccc4c(=O)[nH]c(=O)c5ccc(c6ccc7c(O)[nH]c(=O)c1c7c62)c3c54.
What is the InChIKey of 19-hydroxy-14-(octylamino)-15-octylimino-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,16(24),19,21,25-decaene-6,8,17-trione?
The InChIKey is BZGGFGUNTDEPMP-VSQDTCQZSA-N. The full InChI is InChI=1S/C40H44N4O4/c1-3-5-7-9-11-13-21-41-35-33-25-17-20-27-30-26(37(45)43-38(27)46)18-15-23(29(25)30)24-16-19-28-32(31(24)33)34(40(48)44-39(28)47)36(35)42-22-14-12-10-8-6-4-2/h15-20,41H,3-14,21-22H2,1-2H3,(H,43,45,46)(H2,44,47,48)/b42-36+.
What are the key properties of 19-hydroxy-14-(octylamino)-15-octylimino-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,16(24),19,21,25-decaene-6,8,17-trione?
19-hydroxy-14-(octylamino)-15-octylimino-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,16(24),19,21,25-decaene-6,8,17-trione has a molecular weight of 644.82 g/mol, XLogP of 8.40, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 19-hydroxy-14-(octylamino)-15-octylimino-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,16(24),19,21,25-decaene-6,8,17-trione is sourced from PubChem (CID 136643487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).