(9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z)-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 177426998

About (9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z)-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

(9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z)-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 177426998) has the molecular formula C40H48N2O9 and a molecular weight of 700.83 g/mol. Its IUPAC name is (9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z)-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: (9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z)-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: 177426998
• Molecular Formula: C40H48N2O9
• Molecular Weight: 700.83 g/mol
• Exact Mass: 700.34
• IUPAC Name: (9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z)-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: CC1=C/C=C\C=C/[C@H](C)[C@@H](O)CC(=O)/C(C)=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(NC1=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-ADHSVBQZSA-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 (9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z)-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 (9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z)-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 177426998) is (9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z)-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 (9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z)-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 (9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z)-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 CC1=C/C=C\C=C/[C@H](C)[C@@H](O)CC(=O)/C(C)=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(NC1=O)C3=O.

What is the InChIKey of (9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z)-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-ADHSVBQZSA-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 (9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z)-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?

(9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z)-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 (9S,10S,11S,12Z,14S,16Z,20S,21S,22Z,24Z)-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 177426998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).