(7E,9S,10S,11S,12Z,14S,16Z,20S,21S,22E,24E,26Z)-31-amino-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-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

C40H48N2O9 — CID 163061527

About (7E,9S,10S,11S,12Z,14S,16Z,20S,21S,22E,24E,26Z)-31-amino-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-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

(7E,9S,10S,11S,12Z,14S,16Z,20S,21S,22E,24E,26Z)-31-amino-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-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 163061527) has the molecular formula C40H48N2O9 and a molecular weight of 700.83 g/mol. Its IUPAC name is (7E,9S,10S,11S,12Z,14S,16Z,20S,21S,22E,24E,26Z)-31-amino-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-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: (7E,9S,10S,11S,12Z,14S,16Z,20S,21S,22E,24E,26Z)-31-amino-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-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: 163061527
• Molecular Formula: C40H48N2O9
• Molecular Weight: 700.83 g/mol
• Exact Mass: 700.34
• IUPAC Name: (7E,9S,10S,11S,12Z,14S,16Z,20S,21S,22E,24E,26Z)-31-amino-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-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
• SMILES: C/C1=C/C[C@H](O)/C=C\[C@H](C)[C@H](O)[C@@H](C)/C=C(\C)C(=O)c2c(O)c(C)cc3c2C(=O)C(N)=C(NC(=O)/C(C)=C\C=C\C=C\[C@H](C)[C@@H](O)CC1=O)C3=O
• InChI: InChI=1S/C40H48N2O9/c1-20-11-9-8-10-12-23(4)40(51)42-34-33(41)39(50)31-28(38(34)49)18-26(7)37(48)32(31)36(47)25(6)17-24(5)35(46)22(3)14-16-27(43)15-13-21(2)30(45)19-29(20)44/h8-14,16-18,20,22,24,27,29,35,43-44,46,48H,15,19,41H2,1-7H3,(H,42,51)/b10-8+,11-9+,16-14-,21-13-,23-12-,25-17+/t20-,22-,24-,27-,29-,35-/m0/s1
• InChIKey: JUWFHSXVGJIUPA-FAJUMHBDSA-N
• XLogP: 4.41
• TPSA: 204.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.83
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7E,9S,10S,11S,12Z,14S,16Z,20S,21S,22E,24E,26Z)-31-amino-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-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 (7E,9S,10S,11S,12Z,14S,16Z,20S,21S,22E,24E,26Z)-31-amino-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-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 163061527) is (7E,9S,10S,11S,12Z,14S,16Z,20S,21S,22E,24E,26Z)-31-amino-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-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 (7E,9S,10S,11S,12Z,14S,16Z,20S,21S,22E,24E,26Z)-31-amino-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-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 (7E,9S,10S,11S,12Z,14S,16Z,20S,21S,22E,24E,26Z)-31-amino-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-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 C/C1=C/C[C@H](O)/C=C\[C@H](C)[C@H](O)[C@@H](C)/C=C(\C)C(=O)c2c(O)c(C)cc3c2C(=O)C(N)=C(NC(=O)/C(C)=C\C=C\C=C\[C@H](C)[C@@H](O)CC1=O)C3=O.

What is the InChIKey of (7E,9S,10S,11S,12Z,14S,16Z,20S,21S,22E,24E,26Z)-31-amino-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-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 JUWFHSXVGJIUPA-FAJUMHBDSA-N. The full InChI is InChI=1S/C40H48N2O9/c1-20-11-9-8-10-12-23(4)40(51)42-34-33(41)39(50)31-28(38(34)49)18-26(7)37(48)32(31)36(47)25(6)17-24(5)35(46)22(3)14-16-27(43)15-13-21(2)30(45)19-29(20)44/h8-14,16-18,20,22,24,27,29,35,43-44,46,48H,15,19,41H2,1-7H3,(H,42,51)/b10-8+,11-9+,16-14-,21-13-,23-12-,25-17+/t20-,22-,24-,27-,29-,35-/m0/s1.

What are the key properties of (7E,9S,10S,11S,12Z,14S,16Z,20S,21S,22E,24E,26Z)-31-amino-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-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?

(7E,9S,10S,11S,12Z,14S,16Z,20S,21S,22E,24E,26Z)-31-amino-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-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 700.83 g/mol, XLogP of 4.41, 0 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7E,9S,10S,11S,12Z,14S,16Z,20S,21S,22E,24E,26Z)-31-amino-4,10,14,20-tetrahydroxy-3,7,9,11,17,21,27-heptamethyl-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 163061527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).