(9R)-4,6,11,22,27-pentahydroxy-7,9,24,26-tetramethyl-20-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,16,25-trioxaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-1,3(12),4,10,14,17(29),19,21,23(28)-nonaene-13,18-dione

C36H36O16 — CID 163085672

About (9R)-4,6,11,22,27-pentahydroxy-7,9,24,26-tetramethyl-20-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,16,25-trioxaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-1,3(12),4,10,14,17(29),19,21,23(28)-nonaene-13,18-dione

(9R)-4,6,11,22,27-pentahydroxy-7,9,24,26-tetramethyl-20-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,16,25-trioxaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-1,3(12),4,10,14,17(29),19,21,23(28)-nonaene-13,18-dione (PubChem CID 163085672) has the molecular formula C36H36O16 and a molecular weight of 724.67 g/mol. Its IUPAC name is (9R)-4,6,11,22,27-pentahydroxy-7,9,24,26-tetramethyl-20-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,16,25-trioxaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-1,3(12),4,10,14,17(29),19,21,23(28)-nonaene-13,18-dione.

Molecular Properties

• Compound Name: (9R)-4,6,11,22,27-pentahydroxy-7,9,24,26-tetramethyl-20-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,16,25-trioxaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-1,3(12),4,10,14,17(29),19,21,23(28)-nonaene-13,18-dione
• PubChem CID: 163085672
• Molecular Formula: C36H36O16
• Molecular Weight: 724.67 g/mol
• Exact Mass: 724.20
• IUPAC Name: (9R)-4,6,11,22,27-pentahydroxy-7,9,24,26-tetramethyl-20-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,16,25-trioxaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-1,3(12),4,10,14,17(29),19,21,23(28)-nonaene-13,18-dione
• SMILES: CC1OC(C)C(O)c2c1c(O)c1c(OC3OC(CO)C(O)C(O)C3O)cc(=O)c3oc4cc(=O)c5c(O)c6c(c(O)c5c4c2c13)C(O)C(C)O[C@@H]6C
• InChI: InChI=1S/C36H36O16/c1-8-17-23(27(40)10(3)48-8)22-20-14(5-12(38)19-24(20)32(45)26-18(30(19)43)9(2)49-11(4)28(26)41)50-35-13(39)6-15(21(25(22)35)31(17)44)51-36-34(47)33(46)29(42)16(7-37)52-36/h5-6,8-11,16,27-29,33-34,36-37,40-47H,7H2,1-4H3/t8?,9-,10?,11?,16?,27?,28?,29?,33?,34?,36?/m1/s1
• InChIKey: LCQGYIVFLOBHGD-BXOZMQLZSA-N
• XLogP: 1.37
• TPSA: 266.27 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.67
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9R)-4,6,11,22,27-pentahydroxy-7,9,24,26-tetramethyl-20-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,16,25-trioxaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-1,3(12),4,10,14,17(29),19,21,23(28)-nonaene-13,18-dione?

The IUPAC name of (9R)-4,6,11,22,27-pentahydroxy-7,9,24,26-tetramethyl-20-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,16,25-trioxaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-1,3(12),4,10,14,17(29),19,21,23(28)-nonaene-13,18-dione (CID 163085672) is (9R)-4,6,11,22,27-pentahydroxy-7,9,24,26-tetramethyl-20-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,16,25-trioxaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-1,3(12),4,10,14,17(29),19,21,23(28)-nonaene-13,18-dione.

What is the SMILES notation for (9R)-4,6,11,22,27-pentahydroxy-7,9,24,26-tetramethyl-20-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,16,25-trioxaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-1,3(12),4,10,14,17(29),19,21,23(28)-nonaene-13,18-dione?

The canonical SMILES for (9R)-4,6,11,22,27-pentahydroxy-7,9,24,26-tetramethyl-20-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,16,25-trioxaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-1,3(12),4,10,14,17(29),19,21,23(28)-nonaene-13,18-dione is CC1OC(C)C(O)c2c1c(O)c1c(OC3OC(CO)C(O)C(O)C3O)cc(=O)c3oc4cc(=O)c5c(O)c6c(c(O)c5c4c2c13)C(O)C(C)O[C@@H]6C.

What is the InChIKey of (9R)-4,6,11,22,27-pentahydroxy-7,9,24,26-tetramethyl-20-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,16,25-trioxaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-1,3(12),4,10,14,17(29),19,21,23(28)-nonaene-13,18-dione?

The InChIKey is LCQGYIVFLOBHGD-BXOZMQLZSA-N. The full InChI is InChI=1S/C36H36O16/c1-8-17-23(27(40)10(3)48-8)22-20-14(5-12(38)19-24(20)32(45)26-18(30(19)43)9(2)49-11(4)28(26)41)50-35-13(39)6-15(21(25(22)35)31(17)44)51-36-34(47)33(46)29(42)16(7-37)52-36/h5-6,8-11,16,27-29,33-34,36-37,40-47H,7H2,1-4H3/t8?,9-,10?,11?,16?,27?,28?,29?,33?,34?,36?/m1/s1.

What are the key properties of (9R)-4,6,11,22,27-pentahydroxy-7,9,24,26-tetramethyl-20-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,16,25-trioxaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-1,3(12),4,10,14,17(29),19,21,23(28)-nonaene-13,18-dione?

(9R)-4,6,11,22,27-pentahydroxy-7,9,24,26-tetramethyl-20-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,16,25-trioxaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-1,3(12),4,10,14,17(29),19,21,23(28)-nonaene-13,18-dione has a molecular weight of 724.67 g/mol, XLogP of 1.37, 3 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-4,6,11,22,27-pentahydroxy-7,9,24,26-tetramethyl-20-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,16,25-trioxaheptacyclo[15.11.1.02,15.03,12.05,10.021,29.023,28]nonacosa-1,3(12),4,10,14,17(29),19,21,23(28)-nonaene-13,18-dione is sourced from PubChem (CID 163085672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).