(4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-9-(2-oxopentyl)-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone

C33H42O8 — CID 123737829

About (4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-9-(2-oxopentyl)-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone

(4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-9-(2-oxopentyl)-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone (PubChem CID 123737829) has the molecular formula C33H42O8 and a molecular weight of 566.69 g/mol. Its IUPAC name is (4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-9-(2-oxopentyl)-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone.

Molecular Properties

• Compound Name: (4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-9-(2-oxopentyl)-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
• PubChem CID: 123737829
• Molecular Formula: C33H42O8
• Molecular Weight: 566.69 g/mol
• Exact Mass: 566.29
• IUPAC Name: (4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-9-(2-oxopentyl)-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
• SMILES: CCCC(=O)Cc1cc(C(C)C)c2c(c1O)C(=O)C1C(=O)[C@@]3(O)C(=O)C(C(C)=O)C(=O)C(C(C)C)[C@@]3(C)C[C@@]1(C)C2
• InChI: InChI=1S/C33H42O8/c1-9-10-19(35)11-18-12-20(15(2)3)21-13-31(7)14-32(8)24(16(4)5)27(37)22(17(6)34)29(39)33(32,41)30(40)25(31)28(38)23(21)26(18)36/h12,15-16,22,24-25,36,41H,9-11,13-14H2,1-8H3/t22?,24?,25?,31-,32-,33+/m1/s1
• InChIKey: FUSLYOKBKOILPI-AABYGHKZSA-N
• XLogP: 4.13
• TPSA: 142.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.69
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-9-(2-oxopentyl)-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone?

The IUPAC name of (4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-9-(2-oxopentyl)-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone (CID 123737829) is (4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-9-(2-oxopentyl)-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone.

What is the SMILES notation for (4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-9-(2-oxopentyl)-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone?

The canonical SMILES for (4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-9-(2-oxopentyl)-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone is CCCC(=O)Cc1cc(C(C)C)c2c(c1O)C(=O)C1C(=O)[C@@]3(O)C(=O)C(C(C)=O)C(=O)C(C(C)C)[C@@]3(C)C[C@@]1(C)C2.

What is the InChIKey of (4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-9-(2-oxopentyl)-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone?

The InChIKey is FUSLYOKBKOILPI-AABYGHKZSA-N. The full InChI is InChI=1S/C33H42O8/c1-9-10-19(35)11-18-12-20(15(2)3)21-13-31(7)14-32(8)24(16(4)5)27(37)22(17(6)34)29(39)33(32,41)30(40)25(31)28(38)23(21)26(18)36/h12,15-16,22,24-25,36,41H,9-11,13-14H2,1-8H3/t22?,24?,25?,31-,32-,33+/m1/s1.

What are the key properties of (4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-9-(2-oxopentyl)-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone?

(4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-9-(2-oxopentyl)-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone has a molecular weight of 566.69 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-9-(2-oxopentyl)-4,7-di(propan-2-yl)-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone is sourced from PubChem (CID 123737829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).