(1R,4R,15R,26S,27R)-11,18,20,27-tetrahydroxy-9,22-dimethylheptacyclo[13.10.2.01,17.04,26.05,14.07,12.019,24]heptacosa-5(14),7(12),8,10,17,19(24),20,22-octaene-3,6,13,16,25-pentone

C29H20O9 — CID 170990037

IUPAC(1R,4R,15R,26S,27R)-11,18,20,27-tetrahydroxy-9,22-dimethylheptacyclo[13.10.2.01,17.04,26.05,14.07,12.019,24]heptacosa-5(14),7(12),8,10,17,19(24),20,22-octaene-3,6,13,16,25-pentone
SMILESCc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@H]2C(=O)C3=C(O)c4c(O)cc(C)cc4C(=O)[C@@]34CC(=O)[C@@H]1[C@@H]4[C@H]2O
InChIInChI=1S/C29H20O9/c1-8-3-10-15(12(30)5-8)24(34)19-18(23(10)33)17-14(32)7-29-21(17)26(36)20(19)27(37)22(29)25(35)16-11(28(29)38)4-9(2)6-13(16)31/h3-6,17,20-21,26,30-31,35-36H,7H2,1-2H3/t17-,20+,21+,26-,29+/m0/s1
InChIKeyNUCLBQRGFBCXQA-ABXALDTOSA-N
MW512.47 g/mol
LogP2.32
Rot. Bonds

About (1R,4R,15R,26S,27R)-11,18,20,27-tetrahydroxy-9,22-dimethylheptacyclo[13.10.2.01,17.04,26.05,14.07,12.019,24]heptacosa-5(14),7(12),8,10,17,19(24),20,22-octaene-3,6,13,16,25-pentone

(1R,4R,15R,26S,27R)-11,18,20,27-tetrahydroxy-9,22-dimethylheptacyclo[13.10.2.01,17.04,26.05,14.07,12.019,24]heptacosa-5(14),7(12),8,10,17,19(24),20,22-octaene-3,6,13,16,25-pentone (PubChem CID 170990037) has the molecular formula C29H20O9 and a molecular weight of 512.47 g/mol. Its IUPAC name is (1R,4R,15R,26S,27R)-11,18,20,27-tetrahydroxy-9,22-dimethylheptacyclo[13.10.2.01,17.04,26.05,14.07,12.019,24]heptacosa-5(14),7(12),8,10,17,19(24),20,22-octaene-3,6,13,16,25-pentone.

Molecular Properties

Compound Name(1R,4R,15R,26S,27R)-11,18,20,27-tetrahydroxy-9,22-dimethylheptacyclo[13.10.2.01,17.04,26.05,14.07,12.019,24]heptacosa-5(14),7(12),8,10,17,19(24),20,22-octaene-3,6,13,16,25-pentone
PubChem CID170990037
Molecular FormulaC29H20O9
Molecular Weight512.47 g/mol
Exact Mass512.11
IUPAC Name(1R,4R,15R,26S,27R)-11,18,20,27-tetrahydroxy-9,22-dimethylheptacyclo[13.10.2.01,17.04,26.05,14.07,12.019,24]heptacosa-5(14),7(12),8,10,17,19(24),20,22-octaene-3,6,13,16,25-pentone
SMILESCc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@H]2C(=O)C3=C(O)c4c(O)cc(C)cc4C(=O)[C@@]34CC(=O)[C@@H]1[C@@H]4[C@H]2O
InChIInChI=1S/C29H20O9/c1-8-3-10-15(12(30)5-8)24(34)19-18(23(10)33)17-14(32)7-29-21(17)26(36)20(19)27(37)22(29)25(35)16-11(28(29)38)4-9(2)6-13(16)31/h3-6,17,20-21,26,30-31,35-36H,7H2,1-2H3/t17-,20+,21+,26-,29+/m0/s1
InChIKeyNUCLBQRGFBCXQA-ABXALDTOSA-N
XLogP2.32
TPSA166.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.47
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (1R,4R,15R,26S,27R)-11,18,20,27-tetrahydroxy-9,22-dimethylheptacyclo[13.10.2.01,17.04,26.05,14.07,12.019,24]heptacosa-5(14),7(12),8,10,17,19(24),20,22-octaene-3,6,13,16,25-pentone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,15R,26S,27R)-11,18,20,27-tetrahydroxy-9,22-dimethylheptacyclo[13.10.2.01,17.04,26.05,14.07,12.019,24]heptacosa-5(14),7(12),8,10,17,19(24),20,22-octaene-3,6,13,16,25-pentone?
The IUPAC name of (1R,4R,15R,26S,27R)-11,18,20,27-tetrahydroxy-9,22-dimethylheptacyclo[13.10.2.01,17.04,26.05,14.07,12.019,24]heptacosa-5(14),7(12),8,10,17,19(24),20,22-octaene-3,6,13,16,25-pentone (CID 170990037) is (1R,4R,15R,26S,27R)-11,18,20,27-tetrahydroxy-9,22-dimethylheptacyclo[13.10.2.01,17.04,26.05,14.07,12.019,24]heptacosa-5(14),7(12),8,10,17,19(24),20,22-octaene-3,6,13,16,25-pentone.
What is the SMILES notation for (1R,4R,15R,26S,27R)-11,18,20,27-tetrahydroxy-9,22-dimethylheptacyclo[13.10.2.01,17.04,26.05,14.07,12.019,24]heptacosa-5(14),7(12),8,10,17,19(24),20,22-octaene-3,6,13,16,25-pentone?
The canonical SMILES for (1R,4R,15R,26S,27R)-11,18,20,27-tetrahydroxy-9,22-dimethylheptacyclo[13.10.2.01,17.04,26.05,14.07,12.019,24]heptacosa-5(14),7(12),8,10,17,19(24),20,22-octaene-3,6,13,16,25-pentone is Cc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@H]2C(=O)C3=C(O)c4c(O)cc(C)cc4C(=O)[C@@]34CC(=O)[C@@H]1[C@@H]4[C@H]2O.
What is the InChIKey of (1R,4R,15R,26S,27R)-11,18,20,27-tetrahydroxy-9,22-dimethylheptacyclo[13.10.2.01,17.04,26.05,14.07,12.019,24]heptacosa-5(14),7(12),8,10,17,19(24),20,22-octaene-3,6,13,16,25-pentone?
The InChIKey is NUCLBQRGFBCXQA-ABXALDTOSA-N. The full InChI is InChI=1S/C29H20O9/c1-8-3-10-15(12(30)5-8)24(34)19-18(23(10)33)17-14(32)7-29-21(17)26(36)20(19)27(37)22(29)25(35)16-11(28(29)38)4-9(2)6-13(16)31/h3-6,17,20-21,26,30-31,35-36H,7H2,1-2H3/t17-,20+,21+,26-,29+/m0/s1.
What are the key properties of (1R,4R,15R,26S,27R)-11,18,20,27-tetrahydroxy-9,22-dimethylheptacyclo[13.10.2.01,17.04,26.05,14.07,12.019,24]heptacosa-5(14),7(12),8,10,17,19(24),20,22-octaene-3,6,13,16,25-pentone?
(1R,4R,15R,26S,27R)-11,18,20,27-tetrahydroxy-9,22-dimethylheptacyclo[13.10.2.01,17.04,26.05,14.07,12.019,24]heptacosa-5(14),7(12),8,10,17,19(24),20,22-octaene-3,6,13,16,25-pentone has a molecular weight of 512.47 g/mol, XLogP of 2.32, 0 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,15R,26S,27R)-11,18,20,27-tetrahydroxy-9,22-dimethylheptacyclo[13.10.2.01,17.04,26.05,14.07,12.019,24]heptacosa-5(14),7(12),8,10,17,19(24),20,22-octaene-3,6,13,16,25-pentone is sourced from PubChem (CID 170990037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).