2,9,11,13,15-pentahydroxy-3,10,12,14,16,20-hexamethyl-8-(2-oxopropyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-7-oxa-22-azatricyclo[21.3.1.05,26]heptacosa-1(26),2,4,17,19,23-hexaene-6,21,25,27-tetrone

C40H53NO16 — CID 163174712

About 2,9,11,13,15-pentahydroxy-3,10,12,14,16,20-hexamethyl-8-(2-oxopropyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-7-oxa-22-azatricyclo[21.3.1.05,26]heptacosa-1(26),2,4,17,19,23-hexaene-6,21,25,27-tetrone

2,9,11,13,15-pentahydroxy-3,10,12,14,16,20-hexamethyl-8-(2-oxopropyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-7-oxa-22-azatricyclo[21.3.1.05,26]heptacosa-1(26),2,4,17,19,23-hexaene-6,21,25,27-tetrone (PubChem CID 163174712) has the molecular formula C40H53NO16 and a molecular weight of 803.85 g/mol. Its IUPAC name is 2,9,11,13,15-pentahydroxy-3,10,12,14,16,20-hexamethyl-8-(2-oxopropyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-7-oxa-22-azatricyclo[21.3.1.05,26]heptacosa-1(26),2,4,17,19,23-hexaene-6,21,25,27-tetrone.

Molecular Properties

• Compound Name: 2,9,11,13,15-pentahydroxy-3,10,12,14,16,20-hexamethyl-8-(2-oxopropyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-7-oxa-22-azatricyclo[21.3.1.05,26]heptacosa-1(26),2,4,17,19,23-hexaene-6,21,25,27-tetrone
• PubChem CID: 163174712
• Molecular Formula: C40H53NO16
• Molecular Weight: 803.85 g/mol
• Exact Mass: 803.34
• IUPAC Name: 2,9,11,13,15-pentahydroxy-3,10,12,14,16,20-hexamethyl-8-(2-oxopropyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-7-oxa-22-azatricyclo[21.3.1.05,26]heptacosa-1(26),2,4,17,19,23-hexaene-6,21,25,27-tetrone
• SMILES: CC(=O)CC1OC(=O)c2c(OC3OC(C)C(O)C(O)C3O)c(C)c(O)c3c2C(=O)C=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(O)C(C)C1O)C3=O
• InChI: InChI=1S/C40H53NO16/c1-14-10-9-11-15(2)38(53)41-22-13-23(43)25-26(34(22)50)32(48)20(7)37(57-40-36(52)35(51)33(49)21(8)55-40)27(25)39(54)56-24(12-16(3)42)31(47)19(6)30(46)18(5)29(45)17(4)28(14)44/h9-11,13-14,17-19,21,24,28-31,33,35-36,40,44-49,51-52H,12H2,1-8H3,(H,41,53)
• InChIKey: WUHASDCWRBHQFA-UHFFFAOYSA-N
• XLogP: 0.29
• TPSA: 286.91 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	803.85
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,9,11,13,15-pentahydroxy-3,10,12,14,16,20-hexamethyl-8-(2-oxopropyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-7-oxa-22-azatricyclo[21.3.1.05,26]heptacosa-1(26),2,4,17,19,23-hexaene-6,21,25,27-tetrone?

The IUPAC name of 2,9,11,13,15-pentahydroxy-3,10,12,14,16,20-hexamethyl-8-(2-oxopropyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-7-oxa-22-azatricyclo[21.3.1.05,26]heptacosa-1(26),2,4,17,19,23-hexaene-6,21,25,27-tetrone (CID 163174712) is 2,9,11,13,15-pentahydroxy-3,10,12,14,16,20-hexamethyl-8-(2-oxopropyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-7-oxa-22-azatricyclo[21.3.1.05,26]heptacosa-1(26),2,4,17,19,23-hexaene-6,21,25,27-tetrone.

What is the SMILES notation for 2,9,11,13,15-pentahydroxy-3,10,12,14,16,20-hexamethyl-8-(2-oxopropyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-7-oxa-22-azatricyclo[21.3.1.05,26]heptacosa-1(26),2,4,17,19,23-hexaene-6,21,25,27-tetrone?

The canonical SMILES for 2,9,11,13,15-pentahydroxy-3,10,12,14,16,20-hexamethyl-8-(2-oxopropyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-7-oxa-22-azatricyclo[21.3.1.05,26]heptacosa-1(26),2,4,17,19,23-hexaene-6,21,25,27-tetrone is CC(=O)CC1OC(=O)c2c(OC3OC(C)C(O)C(O)C3O)c(C)c(O)c3c2C(=O)C=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(O)C(C)C1O)C3=O.

What is the InChIKey of 2,9,11,13,15-pentahydroxy-3,10,12,14,16,20-hexamethyl-8-(2-oxopropyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-7-oxa-22-azatricyclo[21.3.1.05,26]heptacosa-1(26),2,4,17,19,23-hexaene-6,21,25,27-tetrone?

The InChIKey is WUHASDCWRBHQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53NO16/c1-14-10-9-11-15(2)38(53)41-22-13-23(43)25-26(34(22)50)32(48)20(7)37(57-40-36(52)35(51)33(49)21(8)55-40)27(25)39(54)56-24(12-16(3)42)31(47)19(6)30(46)18(5)29(45)17(4)28(14)44/h9-11,13-14,17-19,21,24,28-31,33,35-36,40,44-49,51-52H,12H2,1-8H3,(H,41,53).

What are the key properties of 2,9,11,13,15-pentahydroxy-3,10,12,14,16,20-hexamethyl-8-(2-oxopropyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-7-oxa-22-azatricyclo[21.3.1.05,26]heptacosa-1(26),2,4,17,19,23-hexaene-6,21,25,27-tetrone?

2,9,11,13,15-pentahydroxy-3,10,12,14,16,20-hexamethyl-8-(2-oxopropyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-7-oxa-22-azatricyclo[21.3.1.05,26]heptacosa-1(26),2,4,17,19,23-hexaene-6,21,25,27-tetrone has a molecular weight of 803.85 g/mol, XLogP of 0.29, 4 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2,9,11,13,15-pentahydroxy-3,10,12,14,16,20-hexamethyl-8-(2-oxopropyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-7-oxa-22-azatricyclo[21.3.1.05,26]heptacosa-1(26),2,4,17,19,23-hexaene-6,21,25,27-tetrone is sourced from PubChem (CID 163174712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).