(4aR,8aS,12aS,16aS)-4a,5,6,7,8,8a,12a,13,14,15,16,16a-dodecahydrohexacene-1,4,9,12-tetrone

C26H24O4 — CID 125035166

IUPAC(4aR,8aS,12aS,16aS)-4a,5,6,7,8,8a,12a,13,14,15,16,16a-dodecahydrohexacene-1,4,9,12-tetrone
SMILESO=C1C=CC(=O)[C@H]2CC3=C(CC4=C(C3)CC3=C(C4)C[C@@H]4C(=O)C=CC(=O)[C@@H]4C3)C[C@H]12
InChIInChI=1S/C26H24O4/c27-23-1-2-24(28)20-10-16-6-14-8-18-12-22-21(25(29)3-4-26(22)30)11-17(18)7-13(14)5-15(16)9-19(20)23/h1-4,19-22H,5-12H2/t19-,20-,21-,22+/m0/s1
InChIKeyNXBLOLIOKMGRLM-MYGLTJDJSA-N
MW400.47 g/mol
LogP3.93
Rot. Bonds

About (4aR,8aS,12aS,16aS)-4a,5,6,7,8,8a,12a,13,14,15,16,16a-dodecahydrohexacene-1,4,9,12-tetrone

(4aR,8aS,12aS,16aS)-4a,5,6,7,8,8a,12a,13,14,15,16,16a-dodecahydrohexacene-1,4,9,12-tetrone (PubChem CID 125035166) has the molecular formula C26H24O4 and a molecular weight of 400.47 g/mol. Its IUPAC name is (4aR,8aS,12aS,16aS)-4a,5,6,7,8,8a,12a,13,14,15,16,16a-dodecahydrohexacene-1,4,9,12-tetrone.

Molecular Properties

Compound Name(4aR,8aS,12aS,16aS)-4a,5,6,7,8,8a,12a,13,14,15,16,16a-dodecahydrohexacene-1,4,9,12-tetrone
PubChem CID125035166
Molecular FormulaC26H24O4
Molecular Weight400.47 g/mol
Exact Mass400.17
IUPAC Name(4aR,8aS,12aS,16aS)-4a,5,6,7,8,8a,12a,13,14,15,16,16a-dodecahydrohexacene-1,4,9,12-tetrone
SMILESO=C1C=CC(=O)[C@H]2CC3=C(CC4=C(C3)CC3=C(C4)C[C@@H]4C(=O)C=CC(=O)[C@@H]4C3)C[C@H]12
InChIInChI=1S/C26H24O4/c27-23-1-2-24(28)20-10-16-6-14-8-18-12-22-21(25(29)3-4-26(22)30)11-17(18)7-13(14)5-15(16)9-19(20)23/h1-4,19-22H,5-12H2/t19-,20-,21-,22+/m0/s1
InChIKeyNXBLOLIOKMGRLM-MYGLTJDJSA-N
XLogP3.93
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4aR,8aS,12aS,16aS)-4a,5,6,7,8,8a,12a,13,14,15,16,16a-dodecahydrohexacene-1,4,9,12-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS,12aS,16aS)-4a,5,6,7,8,8a,12a,13,14,15,16,16a-dodecahydrohexacene-1,4,9,12-tetrone?
The IUPAC name of (4aR,8aS,12aS,16aS)-4a,5,6,7,8,8a,12a,13,14,15,16,16a-dodecahydrohexacene-1,4,9,12-tetrone (CID 125035166) is (4aR,8aS,12aS,16aS)-4a,5,6,7,8,8a,12a,13,14,15,16,16a-dodecahydrohexacene-1,4,9,12-tetrone.
What is the SMILES notation for (4aR,8aS,12aS,16aS)-4a,5,6,7,8,8a,12a,13,14,15,16,16a-dodecahydrohexacene-1,4,9,12-tetrone?
The canonical SMILES for (4aR,8aS,12aS,16aS)-4a,5,6,7,8,8a,12a,13,14,15,16,16a-dodecahydrohexacene-1,4,9,12-tetrone is O=C1C=CC(=O)[C@H]2CC3=C(CC4=C(C3)CC3=C(C4)C[C@@H]4C(=O)C=CC(=O)[C@@H]4C3)C[C@H]12.
What is the InChIKey of (4aR,8aS,12aS,16aS)-4a,5,6,7,8,8a,12a,13,14,15,16,16a-dodecahydrohexacene-1,4,9,12-tetrone?
The InChIKey is NXBLOLIOKMGRLM-MYGLTJDJSA-N. The full InChI is InChI=1S/C26H24O4/c27-23-1-2-24(28)20-10-16-6-14-8-18-12-22-21(25(29)3-4-26(22)30)11-17(18)7-13(14)5-15(16)9-19(20)23/h1-4,19-22H,5-12H2/t19-,20-,21-,22+/m0/s1.
What are the key properties of (4aR,8aS,12aS,16aS)-4a,5,6,7,8,8a,12a,13,14,15,16,16a-dodecahydrohexacene-1,4,9,12-tetrone?
(4aR,8aS,12aS,16aS)-4a,5,6,7,8,8a,12a,13,14,15,16,16a-dodecahydrohexacene-1,4,9,12-tetrone has a molecular weight of 400.47 g/mol, XLogP of 3.93, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS,12aS,16aS)-4a,5,6,7,8,8a,12a,13,14,15,16,16a-dodecahydrohexacene-1,4,9,12-tetrone is sourced from PubChem (CID 125035166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).