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

C29H34O8 — CID 123941088

About (4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-9-(2-oxobutyl)-4-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-oxobutyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone (PubChem CID 123941088) has the molecular formula C29H34O8 and a molecular weight of 510.58 g/mol. Its IUPAC name is (4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-9-(2-oxobutyl)-4-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-oxobutyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
• PubChem CID: 123941088
• Molecular Formula: C29H34O8
• Molecular Weight: 510.58 g/mol
• Exact Mass: 510.23
• IUPAC Name: (4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-9-(2-oxobutyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone
• SMILES: CCC(=O)Cc1ccc2c(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/C29H34O8/c1-7-17(31)10-15-8-9-16-11-27(5)12-28(6)20(13(2)3)23(33)18(14(4)30)25(35)29(28,37)26(36)21(27)24(34)19(16)22(15)32/h8-9,13,18,20-21,32,37H,7,10-12H2,1-6H3/t18?,20?,21?,27-,28-,29+/m1/s1
• InChIKey: QRANQUNDQHBDPK-VAAQUEDQSA-N
• XLogP: 2.61
• TPSA: 142.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.58
LogP ≤ 5	2.61
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-oxobutyl)-4-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-oxobutyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone (CID 123941088) is (4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-9-(2-oxobutyl)-4-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-oxobutyl)-4-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-oxobutyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone is CCC(=O)Cc1ccc2c(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-oxobutyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone?

The InChIKey is QRANQUNDQHBDPK-VAAQUEDQSA-N. The full InChI is InChI=1S/C29H34O8/c1-7-17(31)10-15-8-9-16-11-27(5)12-28(6)20(13(2)3)23(33)18(14(4)30)25(35)29(28,37)26(36)21(27)24(34)19(16)22(15)32/h8-9,13,18,20-21,32,37H,7,10-12H2,1-6H3/t18?,20?,21?,27-,28-,29+/m1/s1.

What are the key properties of (4aR,5aR,12aR)-2-acetyl-10,12a-dihydroxy-4a,5a-dimethyl-9-(2-oxobutyl)-4-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-oxobutyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone has a molecular weight of 510.58 g/mol, XLogP of 2.61, 5 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-oxobutyl)-4-propan-2-yl-4,5,6,11a-tetrahydrotetracene-1,3,11,12-tetrone is sourced from PubChem (CID 123941088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).