(12S)-4,23-dihydroxy-12-[(S)-(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

C40H50N2O7S2 — CID 162827174

IUPAC(12S)-4,23-dihydroxy-12-[(S)-(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@@H](NCCCCO)O[C@H]2CCCCSSCc3c(ccc4ccc(O)cc34)-c3c(ccc(O)c3OC)CCC(=O)C2)c1
InChIInChI=1S/C40H50N2O7S2/c1-41-24-26-19-29(21-32(46)20-26)40(42-16-4-5-17-43)49-33-7-3-6-18-50-51-25-36-34(14-10-27-8-12-31(45)23-35(27)36)38-28(9-13-30(44)22-33)11-15-37(47)39(38)48-2/h8,10-12,14-15,19-21,23,33,40-43,45-47H,3-7,9,13,16-18,22,24-25H2,1-2H3/t33-,40-/m0/s1
InChIKeyUMDASOIAISPYIL-QQLMSYFVSA-N
MW734.98 g/mol
LogP7.75
Rot. Bonds11

About (12S)-4,23-dihydroxy-12-[(S)-(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

(12S)-4,23-dihydroxy-12-[(S)-(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 162827174) has the molecular formula C40H50N2O7S2 and a molecular weight of 734.98 g/mol. Its IUPAC name is (12S)-4,23-dihydroxy-12-[(S)-(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 Name(12S)-4,23-dihydroxy-12-[(S)-(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 CID162827174
Molecular FormulaC40H50N2O7S2
Molecular Weight734.98 g/mol
Exact Mass734.31
IUPAC Name(12S)-4,23-dihydroxy-12-[(S)-(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@@H](NCCCCO)O[C@H]2CCCCSSCc3c(ccc4ccc(O)cc34)-c3c(ccc(O)c3OC)CCC(=O)C2)c1
InChIInChI=1S/C40H50N2O7S2/c1-41-24-26-19-29(21-32(46)20-26)40(42-16-4-5-17-43)49-33-7-3-6-18-50-51-25-36-34(14-10-27-8-12-31(45)23-35(27)36)38-28(9-13-30(44)22-33)11-15-37(47)39(38)48-2/h8,10-12,14-15,19-21,23,33,40-43,45-47H,3-7,9,13,16-18,22,24-25H2,1-2H3/t33-,40-/m0/s1
InChIKeyUMDASOIAISPYIL-QQLMSYFVSA-N
XLogP7.75
TPSA140.51 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500734.98
LogP ≤ 57.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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 (12S)-4,23-dihydroxy-12-[(S)-(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 (12S)-4,23-dihydroxy-12-[(S)-(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 (12S)-4,23-dihydroxy-12-[(S)-(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 162827174) is (12S)-4,23-dihydroxy-12-[(S)-(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 (12S)-4,23-dihydroxy-12-[(S)-(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 (12S)-4,23-dihydroxy-12-[(S)-(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@@H](NCCCCO)O[C@H]2CCCCSSCc3c(ccc4ccc(O)cc34)-c3c(ccc(O)c3OC)CCC(=O)C2)c1.
What is the InChIKey of (12S)-4,23-dihydroxy-12-[(S)-(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 UMDASOIAISPYIL-QQLMSYFVSA-N. The full InChI is InChI=1S/C40H50N2O7S2/c1-41-24-26-19-29(21-32(46)20-26)40(42-16-4-5-17-43)49-33-7-3-6-18-50-51-25-36-34(14-10-27-8-12-31(45)23-35(27)36)38-28(9-13-30(44)22-33)11-15-37(47)39(38)48-2/h8,10-12,14-15,19-21,23,33,40-43,45-47H,3-7,9,13,16-18,22,24-25H2,1-2H3/t33-,40-/m0/s1.
What are the key properties of (12S)-4,23-dihydroxy-12-[(S)-(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?
(12S)-4,23-dihydroxy-12-[(S)-(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 734.98 g/mol, XLogP of 7.75, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-4,23-dihydroxy-12-[(S)-(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 162827174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).