(7E,9S,10S,11R,12R,13R,14R,15R,16S,17S,18Z)-2,4,10,12,14,16-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1,3,5(27),7,18,20,24-heptaene-6,22,26,28-tetrone

C35H45NO10 — CID 163020371

About (7E,9S,10S,11R,12R,13R,14R,15R,16S,17S,18Z)-2,4,10,12,14,16-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1,3,5(27),7,18,20,24-heptaene-6,22,26,28-tetrone

(7E,9S,10S,11R,12R,13R,14R,15R,16S,17S,18Z)-2,4,10,12,14,16-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1,3,5(27),7,18,20,24-heptaene-6,22,26,28-tetrone (PubChem CID 163020371) has the molecular formula C35H45NO10 and a molecular weight of 639.74 g/mol. Its IUPAC name is (7E,9S,10S,11R,12R,13R,14R,15R,16S,17S,18Z)-2,4,10,12,14,16-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1,3,5(27),7,18,20,24-heptaene-6,22,26,28-tetrone.

Molecular Properties

• Compound Name: (7E,9S,10S,11R,12R,13R,14R,15R,16S,17S,18Z)-2,4,10,12,14,16-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1,3,5(27),7,18,20,24-heptaene-6,22,26,28-tetrone
• PubChem CID: 163020371
• Molecular Formula: C35H45NO10
• Molecular Weight: 639.74 g/mol
• Exact Mass: 639.30
• IUPAC Name: (7E,9S,10S,11R,12R,13R,14R,15R,16S,17S,18Z)-2,4,10,12,14,16-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1,3,5(27),7,18,20,24-heptaene-6,22,26,28-tetrone
• SMILES: CC1=C2NC(=O)C=C/C=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)c3c(O)c(C)c(O)c(c3C1=O)C2=O
• InChI: InChI=1S/C35H45NO10/c1-14-11-9-10-12-22(37)36-26-17(4)32(43)23-24(33(44)21(8)34(45)25(23)35(26)46)29(40)16(3)13-15(2)28(39)19(6)31(42)20(7)30(41)18(5)27(14)38/h9-15,18-20,27-28,30-31,38-39,41-42,44-45H,1-8H3,(H,36,37)/b11-9-,12-10?,16-13+/t14-,15-,18+,19+,20+,27-,28-,30+,31+/m0/s1
• InChIKey: OWRAZHDHNJAEKU-NJXYZAGBSA-N
• XLogP: 3.05
• TPSA: 201.69 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.74
LogP ≤ 5	3.05
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 (7E,9S,10S,11R,12R,13R,14R,15R,16S,17S,18Z)-2,4,10,12,14,16-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1,3,5(27),7,18,20,24-heptaene-6,22,26,28-tetrone?

The IUPAC name of (7E,9S,10S,11R,12R,13R,14R,15R,16S,17S,18Z)-2,4,10,12,14,16-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1,3,5(27),7,18,20,24-heptaene-6,22,26,28-tetrone (CID 163020371) is (7E,9S,10S,11R,12R,13R,14R,15R,16S,17S,18Z)-2,4,10,12,14,16-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1,3,5(27),7,18,20,24-heptaene-6,22,26,28-tetrone.

What is the SMILES notation for (7E,9S,10S,11R,12R,13R,14R,15R,16S,17S,18Z)-2,4,10,12,14,16-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1,3,5(27),7,18,20,24-heptaene-6,22,26,28-tetrone?

The canonical SMILES for (7E,9S,10S,11R,12R,13R,14R,15R,16S,17S,18Z)-2,4,10,12,14,16-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1,3,5(27),7,18,20,24-heptaene-6,22,26,28-tetrone is CC1=C2NC(=O)C=C/C=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)c3c(O)c(C)c(O)c(c3C1=O)C2=O.

What is the InChIKey of (7E,9S,10S,11R,12R,13R,14R,15R,16S,17S,18Z)-2,4,10,12,14,16-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1,3,5(27),7,18,20,24-heptaene-6,22,26,28-tetrone?

The InChIKey is OWRAZHDHNJAEKU-NJXYZAGBSA-N. The full InChI is InChI=1S/C35H45NO10/c1-14-11-9-10-12-22(37)36-26-17(4)32(43)23-24(33(44)21(8)34(45)25(23)35(26)46)29(40)16(3)13-15(2)28(39)19(6)31(42)20(7)30(41)18(5)27(14)38/h9-15,18-20,27-28,30-31,38-39,41-42,44-45H,1-8H3,(H,36,37)/b11-9-,12-10?,16-13+/t14-,15-,18+,19+,20+,27-,28-,30+,31+/m0/s1.

What are the key properties of (7E,9S,10S,11R,12R,13R,14R,15R,16S,17S,18Z)-2,4,10,12,14,16-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1,3,5(27),7,18,20,24-heptaene-6,22,26,28-tetrone?

(7E,9S,10S,11R,12R,13R,14R,15R,16S,17S,18Z)-2,4,10,12,14,16-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1,3,5(27),7,18,20,24-heptaene-6,22,26,28-tetrone has a molecular weight of 639.74 g/mol, XLogP of 3.05, 0 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (7E,9S,10S,11R,12R,13R,14R,15R,16S,17S,18Z)-2,4,10,12,14,16-hexahydroxy-3,7,9,11,13,15,17,25-octamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1,3,5(27),7,18,20,24-heptaene-6,22,26,28-tetrone is sourced from PubChem (CID 163020371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).