4,15,23-trihydroxy-12-[(4-hydroxybutylamino)-[3-hydroxy-5-(methylaminomethyl)phenyl]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one

C40H50N2O8S2 — CID 162915417

IUPAC4,15,23-trihydroxy-12-[(4-hydroxybutylamino)-[3-hydroxy-5-(methylaminomethyl)phenyl]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one
SMILESCNCc1cc(O)cc(C(NCCCCO)OC2CCC(O)CSSCc3c(ccc4ccc(O)cc34)-c3c(ccc(O)c3OC)CCC(=O)C2)c1
InChIInChI=1S/C40H50N2O8S2/c1-41-22-25-17-28(19-32(47)18-25)40(42-15-3-4-16-43)50-33-12-11-31(46)23-51-52-24-36-34(13-7-26-5-9-30(45)21-35(26)36)38-27(6-10-29(44)20-33)8-14-37(48)39(38)49-2/h5,7-9,13-14,17-19,21,31,33,40-43,45-48H,3-4,6,10-12,15-16,20,22-24H2,1-2H3
InChIKeyYWPCUBHEXSXCRR-UHFFFAOYSA-N
MW750.98 g/mol
LogP6.73
Rot. Bonds11

About 4,15,23-trihydroxy-12-[(4-hydroxybutylamino)-[3-hydroxy-5-(methylaminomethyl)phenyl]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one

4,15,23-trihydroxy-12-[(4-hydroxybutylamino)-[3-hydroxy-5-(methylaminomethyl)phenyl]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one (PubChem CID 162915417) has the molecular formula C40H50N2O8S2 and a molecular weight of 750.98 g/mol. Its IUPAC name is 4,15,23-trihydroxy-12-[(4-hydroxybutylamino)-[3-hydroxy-5-(methylaminomethyl)phenyl]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one.

Molecular Properties

Compound Name4,15,23-trihydroxy-12-[(4-hydroxybutylamino)-[3-hydroxy-5-(methylaminomethyl)phenyl]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one
PubChem CID162915417
Molecular FormulaC40H50N2O8S2
Molecular Weight750.98 g/mol
Exact Mass750.30
IUPAC Name4,15,23-trihydroxy-12-[(4-hydroxybutylamino)-[3-hydroxy-5-(methylaminomethyl)phenyl]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one
SMILESCNCc1cc(O)cc(C(NCCCCO)OC2CCC(O)CSSCc3c(ccc4ccc(O)cc34)-c3c(ccc(O)c3OC)CCC(=O)C2)c1
InChIInChI=1S/C40H50N2O8S2/c1-41-22-25-17-28(19-32(47)18-25)40(42-15-3-4-16-43)50-33-12-11-31(46)23-51-52-24-36-34(13-7-26-5-9-30(45)21-35(26)36)38-27(6-10-29(44)20-33)8-14-37(48)39(38)49-2/h5,7-9,13-14,17-19,21,31,33,40-43,45-48H,3-4,6,10-12,15-16,20,22-24H2,1-2H3
InChIKeyYWPCUBHEXSXCRR-UHFFFAOYSA-N
XLogP6.73
TPSA160.74 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500750.98
LogP ≤ 56.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4,15,23-trihydroxy-12-[(4-hydroxybutylamino)-[3-hydroxy-5-(methylaminomethyl)phenyl]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,15,23-trihydroxy-12-[(4-hydroxybutylamino)-[3-hydroxy-5-(methylaminomethyl)phenyl]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one?
The IUPAC name of 4,15,23-trihydroxy-12-[(4-hydroxybutylamino)-[3-hydroxy-5-(methylaminomethyl)phenyl]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one (CID 162915417) is 4,15,23-trihydroxy-12-[(4-hydroxybutylamino)-[3-hydroxy-5-(methylaminomethyl)phenyl]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one.
What is the SMILES notation for 4,15,23-trihydroxy-12-[(4-hydroxybutylamino)-[3-hydroxy-5-(methylaminomethyl)phenyl]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one?
The canonical SMILES for 4,15,23-trihydroxy-12-[(4-hydroxybutylamino)-[3-hydroxy-5-(methylaminomethyl)phenyl]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one is CNCc1cc(O)cc(C(NCCCCO)OC2CCC(O)CSSCc3c(ccc4ccc(O)cc34)-c3c(ccc(O)c3OC)CCC(=O)C2)c1.
What is the InChIKey of 4,15,23-trihydroxy-12-[(4-hydroxybutylamino)-[3-hydroxy-5-(methylaminomethyl)phenyl]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one?
The InChIKey is YWPCUBHEXSXCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N2O8S2/c1-41-22-25-17-28(19-32(47)18-25)40(42-15-3-4-16-43)50-33-12-11-31(46)23-51-52-24-36-34(13-7-26-5-9-30(45)21-35(26)36)38-27(6-10-29(44)20-33)8-14-37(48)39(38)49-2/h5,7-9,13-14,17-19,21,31,33,40-43,45-48H,3-4,6,10-12,15-16,20,22-24H2,1-2H3.
What are the key properties of 4,15,23-trihydroxy-12-[(4-hydroxybutylamino)-[3-hydroxy-5-(methylaminomethyl)phenyl]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one?
4,15,23-trihydroxy-12-[(4-hydroxybutylamino)-[3-hydroxy-5-(methylaminomethyl)phenyl]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one has a molecular weight of 750.98 g/mol, XLogP of 6.73, 11 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4,15,23-trihydroxy-12-[(4-hydroxybutylamino)-[3-hydroxy-5-(methylaminomethyl)phenyl]methoxy]-3-methoxy-17,18-dithiatetracyclo[18.8.0.02,7.021,26]octacosa-1(20),2(7),3,5,21(26),22,24,27-octaen-10-one is sourced from PubChem (CID 162915417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).