(9S,10S,11R,12R,13R,14R,15R,16R,17R)-4,10,12,14,16-pentahydroxy-3,7,9,11,13,15,17,21,25-nonamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone

C36H47NO9 — CID 162931627

About (9S,10S,11R,12R,13R,14R,15R,16R,17R)-4,10,12,14,16-pentahydroxy-3,7,9,11,13,15,17,21,25-nonamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone

(9S,10S,11R,12R,13R,14R,15R,16R,17R)-4,10,12,14,16-pentahydroxy-3,7,9,11,13,15,17,21,25-nonamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone (PubChem CID 162931627) has the molecular formula C36H47NO9 and a molecular weight of 637.77 g/mol. Its IUPAC name is (9S,10S,11R,12R,13R,14R,15R,16R,17R)-4,10,12,14,16-pentahydroxy-3,7,9,11,13,15,17,21,25-nonamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone.

Molecular Properties

• Compound Name: (9S,10S,11R,12R,13R,14R,15R,16R,17R)-4,10,12,14,16-pentahydroxy-3,7,9,11,13,15,17,21,25-nonamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone
• PubChem CID: 162931627
• Molecular Formula: C36H47NO9
• Molecular Weight: 637.77 g/mol
• Exact Mass: 637.33
• IUPAC Name: (9S,10S,11R,12R,13R,14R,15R,16R,17R)-4,10,12,14,16-pentahydroxy-3,7,9,11,13,15,17,21,25-nonamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone
• SMILES: CC1=CC=C[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)C=C(C)C(=O)c2c(O)c(C)cc3c2C(=O)C(C)=C(NC1=O)C3=O
• InChI: InChI=1S/C36H47NO9/c1-15-11-10-12-16(2)36(46)37-27-20(6)34(44)25-24(35(27)45)14-19(5)31(41)26(25)30(40)18(4)13-17(3)29(39)22(8)33(43)23(9)32(42)21(7)28(15)38/h10-15,17,21-23,28-29,32-33,38-39,41-43H,1-9H3,(H,37,46)/t15-,17+,21-,22-,23-,28-,29+,32-,33-/m1/s1
• InChIKey: SDRVIXWWJSYRMU-LJFOKJNOSA-N
• XLogP: 3.74
• TPSA: 181.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.77
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9S,10S,11R,12R,13R,14R,15R,16R,17R)-4,10,12,14,16-pentahydroxy-3,7,9,11,13,15,17,21,25-nonamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone?

The IUPAC name of (9S,10S,11R,12R,13R,14R,15R,16R,17R)-4,10,12,14,16-pentahydroxy-3,7,9,11,13,15,17,21,25-nonamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone (CID 162931627) is (9S,10S,11R,12R,13R,14R,15R,16R,17R)-4,10,12,14,16-pentahydroxy-3,7,9,11,13,15,17,21,25-nonamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone.

What is the SMILES notation for (9S,10S,11R,12R,13R,14R,15R,16R,17R)-4,10,12,14,16-pentahydroxy-3,7,9,11,13,15,17,21,25-nonamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone?

The canonical SMILES for (9S,10S,11R,12R,13R,14R,15R,16R,17R)-4,10,12,14,16-pentahydroxy-3,7,9,11,13,15,17,21,25-nonamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone is CC1=CC=C[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)C=C(C)C(=O)c2c(O)c(C)cc3c2C(=O)C(C)=C(NC1=O)C3=O.

What is the InChIKey of (9S,10S,11R,12R,13R,14R,15R,16R,17R)-4,10,12,14,16-pentahydroxy-3,7,9,11,13,15,17,21,25-nonamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone?

The InChIKey is SDRVIXWWJSYRMU-LJFOKJNOSA-N. The full InChI is InChI=1S/C36H47NO9/c1-15-11-10-12-16(2)36(46)37-27-20(6)34(44)25-24(35(27)45)14-19(5)31(41)26(25)30(40)18(4)13-17(3)29(39)22(8)33(43)23(9)32(42)21(7)28(15)38/h10-15,17,21-23,28-29,32-33,38-39,41-43H,1-9H3,(H,37,46)/t15-,17+,21-,22-,23-,28-,29+,32-,33-/m1/s1.

What are the key properties of (9S,10S,11R,12R,13R,14R,15R,16R,17R)-4,10,12,14,16-pentahydroxy-3,7,9,11,13,15,17,21,25-nonamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone?

(9S,10S,11R,12R,13R,14R,15R,16R,17R)-4,10,12,14,16-pentahydroxy-3,7,9,11,13,15,17,21,25-nonamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone has a molecular weight of 637.77 g/mol, XLogP of 3.74, 0 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,10S,11R,12R,13R,14R,15R,16R,17R)-4,10,12,14,16-pentahydroxy-3,7,9,11,13,15,17,21,25-nonamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone is sourced from PubChem (CID 162931627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).