(7Z,12E,16E,22E,24Z,26E)-4,10,14,20-tetrahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone

C40H47NO10 — CID 6438894

IUPAC(7Z,12E,16E,22E,24Z,26E)-4,10,14,20-tetrahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone
SMILESCOC1=C2NC(=O)/C=C/C=C\C=C\C(C)C(O)CC(=O)/C(C)=C/CC(O)/C=C/C(C)C(O)C(C)/C=C(/C)C(=O)c3c(O)c(C)cc(c3C1=O)C2=O
InChIInChI=1S/C40H47NO10/c1-21-12-10-8-9-11-13-31(45)41-34-38(49)28-19-26(6)37(48)33(32(28)39(50)40(34)51-7)36(47)25(5)18-24(4)35(46)23(3)15-17-27(42)16-14-22(2)30(44)20-29(21)43/h8-15,17-19,21,23-24,27,29,35,42-43,46,48H,16,20H2,1-7H3,(H,41,45)/b9-8-,12-10+,13-11+,17-15+,22-14+,25-18-
InChIKeyLTHCNGAEDWPRCS-HODGDDQQSA-N
MW701.81 g/mol
LogP4.71
Rot. Bonds1

About (7Z,12E,16E,22E,24Z,26E)-4,10,14,20-tetrahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone

(7Z,12E,16E,22E,24Z,26E)-4,10,14,20-tetrahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone (PubChem CID 6438894) has the molecular formula C40H47NO10 and a molecular weight of 701.81 g/mol. Its IUPAC name is (7Z,12E,16E,22E,24Z,26E)-4,10,14,20-tetrahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone.

Molecular Properties

Compound Name(7Z,12E,16E,22E,24Z,26E)-4,10,14,20-tetrahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone
PubChem CID6438894
Molecular FormulaC40H47NO10
Molecular Weight701.81 g/mol
Exact Mass701.32
IUPAC Name(7Z,12E,16E,22E,24Z,26E)-4,10,14,20-tetrahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone
SMILESCOC1=C2NC(=O)/C=C/C=C\C=C\C(C)C(O)CC(=O)/C(C)=C/CC(O)/C=C/C(C)C(O)C(C)/C=C(/C)C(=O)c3c(O)c(C)cc(c3C1=O)C2=O
InChIInChI=1S/C40H47NO10/c1-21-12-10-8-9-11-13-31(45)41-34-38(49)28-19-26(6)37(48)33(32(28)39(50)40(34)51-7)36(47)25(5)18-24(4)35(46)23(3)15-17-27(42)16-14-22(2)30(44)20-29(21)43/h8-15,17-19,21,23-24,27,29,35,42-43,46,48H,16,20H2,1-7H3,(H,41,45)/b9-8-,12-10+,13-11+,17-15+,22-14+,25-18-
InChIKeyLTHCNGAEDWPRCS-HODGDDQQSA-N
XLogP4.71
TPSA187.53 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.81
LogP ≤ 54.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (7Z,12E,16E,22E,24Z,26E)-4,10,14,20-tetrahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7Z,12E,16E,22E,24Z,26E)-4,10,14,20-tetrahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone?
The IUPAC name of (7Z,12E,16E,22E,24Z,26E)-4,10,14,20-tetrahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone (CID 6438894) is (7Z,12E,16E,22E,24Z,26E)-4,10,14,20-tetrahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone.
What is the SMILES notation for (7Z,12E,16E,22E,24Z,26E)-4,10,14,20-tetrahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone?
The canonical SMILES for (7Z,12E,16E,22E,24Z,26E)-4,10,14,20-tetrahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone is COC1=C2NC(=O)/C=C/C=C\C=C\C(C)C(O)CC(=O)/C(C)=C/CC(O)/C=C/C(C)C(O)C(C)/C=C(/C)C(=O)c3c(O)c(C)cc(c3C1=O)C2=O.
What is the InChIKey of (7Z,12E,16E,22E,24Z,26E)-4,10,14,20-tetrahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone?
The InChIKey is LTHCNGAEDWPRCS-HODGDDQQSA-N. The full InChI is InChI=1S/C40H47NO10/c1-21-12-10-8-9-11-13-31(45)41-34-38(49)28-19-26(6)37(48)33(32(28)39(50)40(34)51-7)36(47)25(5)18-24(4)35(46)23(3)15-17-27(42)16-14-22(2)30(44)20-29(21)43/h8-15,17-19,21,23-24,27,29,35,42-43,46,48H,16,20H2,1-7H3,(H,41,45)/b9-8-,12-10+,13-11+,17-15+,22-14+,25-18-.
What are the key properties of (7Z,12E,16E,22E,24Z,26E)-4,10,14,20-tetrahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone?
(7Z,12E,16E,22E,24Z,26E)-4,10,14,20-tetrahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone has a molecular weight of 701.81 g/mol, XLogP of 4.71, 1 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z,12E,16E,22E,24Z,26E)-4,10,14,20-tetrahydroxy-31-methoxy-3,7,9,11,17,21-hexamethyl-29-azatricyclo[28.3.1.05,33]tetratriaconta-1(33),2,4,7,12,16,22,24,26,30-decaene-6,18,28,32,34-pentone is sourced from PubChem (CID 6438894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).