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

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

(20E)-23-amino-4,10,12,14,16-pentahydroxy-3,9,11,13,15,17,21,25-octamethyltricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone (PubChem CID 169423597) has the molecular formula C36H47NO9 and a molecular weight of 637.77 g/mol. Its IUPAC name is (20E)-23-amino-4,10,12,14,16-pentahydroxy-3,9,11,13,15,17,21,25-octamethyltricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone.

Molecular Properties

Compound Name	(20E)-23-amino-4,10,12,14,16-pentahydroxy-3,9,11,13,15,17,21,25-octamethyltricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone
PubChem CID	169423597
Molecular Formula	C36H47NO9
Molecular Weight	637.77 g/mol
Exact Mass	637.33
IUPAC Name	(20E)-23-amino-4,10,12,14,16-pentahydroxy-3,9,11,13,15,17,21,25-octamethyltricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone
SMILES	CC1=C2C(=O)c3cc(C)c(O)c(c3C1=O)C(=O)C=CC(C)C(O)C(C)C(O)C(C)C(O)C(C)C(O)C(C)C=C/C=C(/C)C(=O)C2N
InChI	InChI=1S/C36H47NO9/c1-15-10-9-11-16(2)32(42)28(37)25-19(5)35(45)26-23(36(25)46)14-18(4)31(41)27(26)24(38)13-12-17(3)30(40)21(7)34(44)22(8)33(43)20(6)29(15)39/h9-15,17,20-22,28-30,33-34,39-41,43-44H,37H2,1-8H3/b10-9?,13-12?,16-11-
InChIKey	URLZECPHBHNBNP-FRGVINCESA-N
XLogP	3.17
TPSA	195.45 Å²
H-Bond Donors	6
H-Bond Acceptors	10
Rotatable Bonds
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.77
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (20E)-23-amino-4,10,12,14,16-pentahydroxy-3,9,11,13,15,17,21,25-octamethyltricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone (CID 169423597) is (20E)-23-amino-4,10,12,14,16-pentahydroxy-3,9,11,13,15,17,21,25-octamethyltricyclo[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 (20E)-23-amino-4,10,12,14,16-pentahydroxy-3,9,11,13,15,17,21,25-octamethyltricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone?

The canonical SMILES for (20E)-23-amino-4,10,12,14,16-pentahydroxy-3,9,11,13,15,17,21,25-octamethyltricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26,28-tetrone is CC1=C2C(=O)c3cc(C)c(O)c(c3C1=O)C(=O)C=CC(C)C(O)C(C)C(O)C(C)C(O)C(C)C(O)C(C)C=C/C=C(/C)C(=O)C2N.

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

The InChIKey is URLZECPHBHNBNP-FRGVINCESA-N. The full InChI is InChI=1S/C36H47NO9/c1-15-10-9-11-16(2)32(42)28(37)25-19(5)35(45)26-23(36(25)46)14-18(4)31(41)27(26)24(38)13-12-17(3)30(40)21(7)34(44)22(8)33(43)20(6)29(15)39/h9-15,17,20-22,28-30,33-34,39-41,43-44H,37H2,1-8H3/b10-9?,13-12?,16-11-.

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

(20E)-23-amino-4,10,12,14,16-pentahydroxy-3,9,11,13,15,17,21,25-octamethyltricyclo[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 3.17, 0 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (20E)-23-amino-4,10,12,14,16-pentahydroxy-3,9,11,13,15,17,21,25-octamethyltricyclo[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 169423597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).