(1S,6S,11S,12R,22S,23S,26S,28R,29R,31S,32R)-17,26,31,32-tetrahydroxy-23-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-29-methyl-12-pentyl-3,4-dithia-14-azaoctacyclo[25.6.2.222,28.111,14.115,19.01,29.06,11.022,26]nonatriaconta-15,17,19(38),27(35)-tetraene-34,39-dione

C51H75NO8S2 — CID 162953982

IUPAC(1S,6S,11S,12R,22S,23S,26S,28R,29R,31S,32R)-17,26,31,32-tetrahydroxy-23-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-29-methyl-12-pentyl-3,4-dithia-14-azaoctacyclo[25.6.2.222,28.111,14.115,19.01,29.06,11.022,26]nonatriaconta-15,17,19(38),27(35)-tetraene-34,39-dione
SMILESCCCCC[C@H]1CN2C(=O)[C@@]13CCCC[C@@H]3CSSC[C@@]13C[C@@H](O)[C@@H](O)C[C@]1(C)[C@H]1CC[C@]4(CCc5cc(O)cc2c5)[C@@H]([C@@](C)(O)[C@@H]2O[C@H]2[C@H](C)C(C)C)CC[C@@]4(O)C1=CC3=O
InChIInChI=1S/C51H75NO8S2/c1-7-8-9-12-33-27-52-35-21-32(22-36(53)23-35)14-18-48-19-15-37-38(51(48,59)20-16-41(48)47(6,58)44-43(60-44)31(4)30(2)3)24-42(56)49(26-40(55)39(54)25-46(37,49)5)29-62-61-28-34-13-10-11-17-50(33,34)45(52)57/h21-24,30-31,33-34,37,39-41,43-44,53-55,58-59H,7-20,25-29H2,1-6H3/t31-,33+,34-,37+,39+,40-,41-,43+,44-,46-,47-,48-,49-,50+,51-/m1/s1
InChIKeyMVYQDRXIUYDZFI-LSRULTHISA-N
MW894.29 g/mol
LogP8.80
Rot. Bonds8

About (1S,6S,11S,12R,22S,23S,26S,28R,29R,31S,32R)-17,26,31,32-tetrahydroxy-23-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-29-methyl-12-pentyl-3,4-dithia-14-azaoctacyclo[25.6.2.222,28.111,14.115,19.01,29.06,11.022,26]nonatriaconta-15,17,19(38),27(35)-tetraene-34,39-dione

(1S,6S,11S,12R,22S,23S,26S,28R,29R,31S,32R)-17,26,31,32-tetrahydroxy-23-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-29-methyl-12-pentyl-3,4-dithia-14-azaoctacyclo[25.6.2.222,28.111,14.115,19.01,29.06,11.022,26]nonatriaconta-15,17,19(38),27(35)-tetraene-34,39-dione (PubChem CID 162953982) has the molecular formula C51H75NO8S2 and a molecular weight of 894.29 g/mol. Its IUPAC name is (1S,6S,11S,12R,22S,23S,26S,28R,29R,31S,32R)-17,26,31,32-tetrahydroxy-23-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-29-methyl-12-pentyl-3,4-dithia-14-azaoctacyclo[25.6.2.222,28.111,14.115,19.01,29.06,11.022,26]nonatriaconta-15,17,19(38),27(35)-tetraene-34,39-dione.

Molecular Properties

Compound Name(1S,6S,11S,12R,22S,23S,26S,28R,29R,31S,32R)-17,26,31,32-tetrahydroxy-23-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-29-methyl-12-pentyl-3,4-dithia-14-azaoctacyclo[25.6.2.222,28.111,14.115,19.01,29.06,11.022,26]nonatriaconta-15,17,19(38),27(35)-tetraene-34,39-dione
PubChem CID162953982
Molecular FormulaC51H75NO8S2
Molecular Weight894.29 g/mol
Exact Mass893.49
IUPAC Name(1S,6S,11S,12R,22S,23S,26S,28R,29R,31S,32R)-17,26,31,32-tetrahydroxy-23-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-29-methyl-12-pentyl-3,4-dithia-14-azaoctacyclo[25.6.2.222,28.111,14.115,19.01,29.06,11.022,26]nonatriaconta-15,17,19(38),27(35)-tetraene-34,39-dione
SMILESCCCCC[C@H]1CN2C(=O)[C@@]13CCCC[C@@H]3CSSC[C@@]13C[C@@H](O)[C@@H](O)C[C@]1(C)[C@H]1CC[C@]4(CCc5cc(O)cc2c5)[C@@H]([C@@](C)(O)[C@@H]2O[C@H]2[C@H](C)C(C)C)CC[C@@]4(O)C1=CC3=O
InChIInChI=1S/C51H75NO8S2/c1-7-8-9-12-33-27-52-35-21-32(22-36(53)23-35)14-18-48-19-15-37-38(51(48,59)20-16-41(48)47(6,58)44-43(60-44)31(4)30(2)3)24-42(56)49(26-40(55)39(54)25-46(37,49)5)29-62-61-28-34-13-10-11-17-50(33,34)45(52)57/h21-24,30-31,33-34,37,39-41,43-44,53-55,58-59H,7-20,25-29H2,1-6H3/t31-,33+,34-,37+,39+,40-,41-,43+,44-,46-,47-,48-,49-,50+,51-/m1/s1
InChIKeyMVYQDRXIUYDZFI-LSRULTHISA-N
XLogP8.80
TPSA151.06 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500894.29
LogP ≤ 58.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,6S,11S,12R,22S,23S,26S,28R,29R,31S,32R)-17,26,31,32-tetrahydroxy-23-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-29-methyl-12-pentyl-3,4-dithia-14-azaoctacyclo[25.6.2.222,28.111,14.115,19.01,29.06,11.022,26]nonatriaconta-15,17,19(38),27(35)-tetraene-34,39-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6S,11S,12R,22S,23S,26S,28R,29R,31S,32R)-17,26,31,32-tetrahydroxy-23-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-29-methyl-12-pentyl-3,4-dithia-14-azaoctacyclo[25.6.2.222,28.111,14.115,19.01,29.06,11.022,26]nonatriaconta-15,17,19(38),27(35)-tetraene-34,39-dione?
The IUPAC name of (1S,6S,11S,12R,22S,23S,26S,28R,29R,31S,32R)-17,26,31,32-tetrahydroxy-23-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-29-methyl-12-pentyl-3,4-dithia-14-azaoctacyclo[25.6.2.222,28.111,14.115,19.01,29.06,11.022,26]nonatriaconta-15,17,19(38),27(35)-tetraene-34,39-dione (CID 162953982) is (1S,6S,11S,12R,22S,23S,26S,28R,29R,31S,32R)-17,26,31,32-tetrahydroxy-23-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-29-methyl-12-pentyl-3,4-dithia-14-azaoctacyclo[25.6.2.222,28.111,14.115,19.01,29.06,11.022,26]nonatriaconta-15,17,19(38),27(35)-tetraene-34,39-dione.
What is the SMILES notation for (1S,6S,11S,12R,22S,23S,26S,28R,29R,31S,32R)-17,26,31,32-tetrahydroxy-23-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-29-methyl-12-pentyl-3,4-dithia-14-azaoctacyclo[25.6.2.222,28.111,14.115,19.01,29.06,11.022,26]nonatriaconta-15,17,19(38),27(35)-tetraene-34,39-dione?
The canonical SMILES for (1S,6S,11S,12R,22S,23S,26S,28R,29R,31S,32R)-17,26,31,32-tetrahydroxy-23-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-29-methyl-12-pentyl-3,4-dithia-14-azaoctacyclo[25.6.2.222,28.111,14.115,19.01,29.06,11.022,26]nonatriaconta-15,17,19(38),27(35)-tetraene-34,39-dione is CCCCC[C@H]1CN2C(=O)[C@@]13CCCC[C@@H]3CSSC[C@@]13C[C@@H](O)[C@@H](O)C[C@]1(C)[C@H]1CC[C@]4(CCc5cc(O)cc2c5)[C@@H]([C@@](C)(O)[C@@H]2O[C@H]2[C@H](C)C(C)C)CC[C@@]4(O)C1=CC3=O.
What is the InChIKey of (1S,6S,11S,12R,22S,23S,26S,28R,29R,31S,32R)-17,26,31,32-tetrahydroxy-23-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-29-methyl-12-pentyl-3,4-dithia-14-azaoctacyclo[25.6.2.222,28.111,14.115,19.01,29.06,11.022,26]nonatriaconta-15,17,19(38),27(35)-tetraene-34,39-dione?
The InChIKey is MVYQDRXIUYDZFI-LSRULTHISA-N. The full InChI is InChI=1S/C51H75NO8S2/c1-7-8-9-12-33-27-52-35-21-32(22-36(53)23-35)14-18-48-19-15-37-38(51(48,59)20-16-41(48)47(6,58)44-43(60-44)31(4)30(2)3)24-42(56)49(26-40(55)39(54)25-46(37,49)5)29-62-61-28-34-13-10-11-17-50(33,34)45(52)57/h21-24,30-31,33-34,37,39-41,43-44,53-55,58-59H,7-20,25-29H2,1-6H3/t31-,33+,34-,37+,39+,40-,41-,43+,44-,46-,47-,48-,49-,50+,51-/m1/s1.
What are the key properties of (1S,6S,11S,12R,22S,23S,26S,28R,29R,31S,32R)-17,26,31,32-tetrahydroxy-23-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-29-methyl-12-pentyl-3,4-dithia-14-azaoctacyclo[25.6.2.222,28.111,14.115,19.01,29.06,11.022,26]nonatriaconta-15,17,19(38),27(35)-tetraene-34,39-dione?
(1S,6S,11S,12R,22S,23S,26S,28R,29R,31S,32R)-17,26,31,32-tetrahydroxy-23-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-29-methyl-12-pentyl-3,4-dithia-14-azaoctacyclo[25.6.2.222,28.111,14.115,19.01,29.06,11.022,26]nonatriaconta-15,17,19(38),27(35)-tetraene-34,39-dione has a molecular weight of 894.29 g/mol, XLogP of 8.80, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,11S,12R,22S,23S,26S,28R,29R,31S,32R)-17,26,31,32-tetrahydroxy-23-[(1R)-1-hydroxy-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-29-methyl-12-pentyl-3,4-dithia-14-azaoctacyclo[25.6.2.222,28.111,14.115,19.01,29.06,11.022,26]nonatriaconta-15,17,19(38),27(35)-tetraene-34,39-dione is sourced from PubChem (CID 162953982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).