(1R,13R,15R,16S)-8,23-dihydroxynonacyclo[14.11.1.02,11.02,15.04,9.011,26.013,17.017,26.019,24]octacosa-4(9),5,7,19(24),20,22-hexaene-3,10,12,18,25,27-hexone

C28H16O8 — CID 15975085

IUPAC(1R,13R,15R,16S)-8,23-dihydroxynonacyclo[14.11.1.02,11.02,15.04,9.011,26.013,17.017,26.019,24]octacosa-4(9),5,7,19(24),20,22-hexaene-3,10,12,18,25,27-hexone
SMILESO=C1c2cccc(O)c2C(=O)C23C(=O)[C@@H]4C[C@@H]5[C@@H]6C[C@@H](C(=O)C27C(=O)c2c(O)cccc2C(=O)C467)C153
InChIInChI=1S/C28H16O8/c29-15-5-1-3-9-17(15)23(35)27-22(34)14-7-11-12-8-13(25(11,27)19(9)31)21(33)28(27)24(36)18-10(4-2-6-16(18)30)20(32)26(12,14)28/h1-6,11-14,29-30H,7-8H2/t11-,12+,13-,14-,25?,26?,27?,28?/m0/s1
InChIKeyYNGAOOBPJMGGOL-ATTXRYFASA-N
MW480.43 g/mol
LogP1.95
Rot. Bonds

About (1R,13R,15R,16S)-8,23-dihydroxynonacyclo[14.11.1.02,11.02,15.04,9.011,26.013,17.017,26.019,24]octacosa-4(9),5,7,19(24),20,22-hexaene-3,10,12,18,25,27-hexone

(1R,13R,15R,16S)-8,23-dihydroxynonacyclo[14.11.1.02,11.02,15.04,9.011,26.013,17.017,26.019,24]octacosa-4(9),5,7,19(24),20,22-hexaene-3,10,12,18,25,27-hexone (PubChem CID 15975085) has the molecular formula C28H16O8 and a molecular weight of 480.43 g/mol. Its IUPAC name is (1R,13R,15R,16S)-8,23-dihydroxynonacyclo[14.11.1.02,11.02,15.04,9.011,26.013,17.017,26.019,24]octacosa-4(9),5,7,19(24),20,22-hexaene-3,10,12,18,25,27-hexone.

Molecular Properties

Compound Name(1R,13R,15R,16S)-8,23-dihydroxynonacyclo[14.11.1.02,11.02,15.04,9.011,26.013,17.017,26.019,24]octacosa-4(9),5,7,19(24),20,22-hexaene-3,10,12,18,25,27-hexone
PubChem CID15975085
Molecular FormulaC28H16O8
Molecular Weight480.43 g/mol
Exact Mass480.08
IUPAC Name(1R,13R,15R,16S)-8,23-dihydroxynonacyclo[14.11.1.02,11.02,15.04,9.011,26.013,17.017,26.019,24]octacosa-4(9),5,7,19(24),20,22-hexaene-3,10,12,18,25,27-hexone
SMILESO=C1c2cccc(O)c2C(=O)C23C(=O)[C@@H]4C[C@@H]5[C@@H]6C[C@@H](C(=O)C27C(=O)c2c(O)cccc2C(=O)C467)C153
InChIInChI=1S/C28H16O8/c29-15-5-1-3-9-17(15)23(35)27-22(34)14-7-11-12-8-13(25(11,27)19(9)31)21(33)28(27)24(36)18-10(4-2-6-16(18)30)20(32)26(12,14)28/h1-6,11-14,29-30H,7-8H2/t11-,12+,13-,14-,25?,26?,27?,28?/m0/s1
InChIKeyYNGAOOBPJMGGOL-ATTXRYFASA-N
XLogP1.95
TPSA142.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.43
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1R,13R,15R,16S)-8,23-dihydroxynonacyclo[14.11.1.02,11.02,15.04,9.011,26.013,17.017,26.019,24]octacosa-4(9),5,7,19(24),20,22-hexaene-3,10,12,18,25,27-hexone with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,13R,15R,16S)-8,23-dihydroxynonacyclo[14.11.1.02,11.02,15.04,9.011,26.013,17.017,26.019,24]octacosa-4(9),5,7,19(24),20,22-hexaene-3,10,12,18,25,27-hexone?
The IUPAC name of (1R,13R,15R,16S)-8,23-dihydroxynonacyclo[14.11.1.02,11.02,15.04,9.011,26.013,17.017,26.019,24]octacosa-4(9),5,7,19(24),20,22-hexaene-3,10,12,18,25,27-hexone (CID 15975085) is (1R,13R,15R,16S)-8,23-dihydroxynonacyclo[14.11.1.02,11.02,15.04,9.011,26.013,17.017,26.019,24]octacosa-4(9),5,7,19(24),20,22-hexaene-3,10,12,18,25,27-hexone.
What is the SMILES notation for (1R,13R,15R,16S)-8,23-dihydroxynonacyclo[14.11.1.02,11.02,15.04,9.011,26.013,17.017,26.019,24]octacosa-4(9),5,7,19(24),20,22-hexaene-3,10,12,18,25,27-hexone?
The canonical SMILES for (1R,13R,15R,16S)-8,23-dihydroxynonacyclo[14.11.1.02,11.02,15.04,9.011,26.013,17.017,26.019,24]octacosa-4(9),5,7,19(24),20,22-hexaene-3,10,12,18,25,27-hexone is O=C1c2cccc(O)c2C(=O)C23C(=O)[C@@H]4C[C@@H]5[C@@H]6C[C@@H](C(=O)C27C(=O)c2c(O)cccc2C(=O)C467)C153.
What is the InChIKey of (1R,13R,15R,16S)-8,23-dihydroxynonacyclo[14.11.1.02,11.02,15.04,9.011,26.013,17.017,26.019,24]octacosa-4(9),5,7,19(24),20,22-hexaene-3,10,12,18,25,27-hexone?
The InChIKey is YNGAOOBPJMGGOL-ATTXRYFASA-N. The full InChI is InChI=1S/C28H16O8/c29-15-5-1-3-9-17(15)23(35)27-22(34)14-7-11-12-8-13(25(11,27)19(9)31)21(33)28(27)24(36)18-10(4-2-6-16(18)30)20(32)26(12,14)28/h1-6,11-14,29-30H,7-8H2/t11-,12+,13-,14-,25?,26?,27?,28?/m0/s1.
What are the key properties of (1R,13R,15R,16S)-8,23-dihydroxynonacyclo[14.11.1.02,11.02,15.04,9.011,26.013,17.017,26.019,24]octacosa-4(9),5,7,19(24),20,22-hexaene-3,10,12,18,25,27-hexone?
(1R,13R,15R,16S)-8,23-dihydroxynonacyclo[14.11.1.02,11.02,15.04,9.011,26.013,17.017,26.019,24]octacosa-4(9),5,7,19(24),20,22-hexaene-3,10,12,18,25,27-hexone has a molecular weight of 480.43 g/mol, XLogP of 1.95, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,13R,15R,16S)-8,23-dihydroxynonacyclo[14.11.1.02,11.02,15.04,9.011,26.013,17.017,26.019,24]octacosa-4(9),5,7,19(24),20,22-hexaene-3,10,12,18,25,27-hexone is sourced from PubChem (CID 15975085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).