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

C35H45NO10 — CID 163076762

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

(9S,10R,11S,12S,13R,14S,15S,16R,17R)-4,10,12,14,16-pentahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17,21-heptamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone (PubChem CID 163076762) has the molecular formula C35H45NO10 and a molecular weight of 639.74 g/mol. Its IUPAC name is (9S,10R,11S,12S,13R,14S,15S,16R,17R)-4,10,12,14,16-pentahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17,21-heptamethyl-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,10R,11S,12S,13R,14S,15S,16R,17R)-4,10,12,14,16-pentahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17,21-heptamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone
• PubChem CID: 163076762
• Molecular Formula: C35H45NO10
• Molecular Weight: 639.74 g/mol
• Exact Mass: 639.30
• IUPAC Name: (9S,10R,11S,12S,13R,14S,15S,16R,17R)-4,10,12,14,16-pentahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17,21-heptamethyl-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](CO)C=C(C)C(=O)c2c(O)c(C)cc3c2C(=O)C=C(NC1=O)C3=O
• InChI: InChI=1S/C35H45NO10/c1-15-9-8-10-16(2)35(46)36-24-13-25(38)26-23(34(24)45)12-18(4)30(41)27(26)29(40)17(3)11-22(14-37)33(44)21(7)32(43)20(6)31(42)19(5)28(15)39/h8-13,15,19-22,28,31-33,37,39,41-44H,14H2,1-7H3,(H,36,46)/t15-,19+,20-,21-,22+,28-,31+,32-,33+/m1/s1
• InChIKey: DWSNNJANRGBGNU-JNGYMKMYSA-N
• XLogP: 2.32
• TPSA: 201.69 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.74
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9S,10R,11S,12S,13R,14S,15S,16R,17R)-4,10,12,14,16-pentahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17,21-heptamethyl-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,10R,11S,12S,13R,14S,15S,16R,17R)-4,10,12,14,16-pentahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17,21-heptamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone (CID 163076762) is (9S,10R,11S,12S,13R,14S,15S,16R,17R)-4,10,12,14,16-pentahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17,21-heptamethyl-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,10R,11S,12S,13R,14S,15S,16R,17R)-4,10,12,14,16-pentahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17,21-heptamethyl-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,10R,11S,12S,13R,14S,15S,16R,17R)-4,10,12,14,16-pentahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17,21-heptamethyl-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](CO)C=C(C)C(=O)c2c(O)c(C)cc3c2C(=O)C=C(NC1=O)C3=O.

What is the InChIKey of (9S,10R,11S,12S,13R,14S,15S,16R,17R)-4,10,12,14,16-pentahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17,21-heptamethyl-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 DWSNNJANRGBGNU-JNGYMKMYSA-N. The full InChI is InChI=1S/C35H45NO10/c1-15-9-8-10-16(2)35(46)36-24-13-25(38)26-23(34(24)45)12-18(4)30(41)27(26)29(40)17(3)11-22(14-37)33(44)21(7)32(43)20(6)31(42)19(5)28(15)39/h8-13,15,19-22,28,31-33,37,39,41-44H,14H2,1-7H3,(H,36,46)/t15-,19+,20-,21-,22+,28-,31+,32-,33+/m1/s1.

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

(9S,10R,11S,12S,13R,14S,15S,16R,17R)-4,10,12,14,16-pentahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17,21-heptamethyl-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 639.74 g/mol, XLogP of 2.32, 1 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (9S,10R,11S,12S,13R,14S,15S,16R,17R)-4,10,12,14,16-pentahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17,21-heptamethyl-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 163076762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).