(4aR,11R,11aR,12S,12aR)-3-[2-(1-ethylcyclohexyl)acetyl]-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione

C29H34O8 — CID 153105385

About (4aR,11R,11aR,12S,12aR)-3-[2-(1-ethylcyclohexyl)acetyl]-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione

(4aR,11R,11aR,12S,12aR)-3-[2-(1-ethylcyclohexyl)acetyl]-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione (PubChem CID 153105385) has the molecular formula C29H34O8 and a molecular weight of 510.58 g/mol. Its IUPAC name is (4aR,11R,11aR,12S,12aR)-3-[2-(1-ethylcyclohexyl)acetyl]-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione.

Molecular Properties

• Compound Name: (4aR,11R,11aR,12S,12aR)-3-[2-(1-ethylcyclohexyl)acetyl]-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
• PubChem CID: 153105385
• Molecular Formula: C29H34O8
• Molecular Weight: 510.58 g/mol
• Exact Mass: 510.23
• IUPAC Name: (4aR,11R,11aR,12S,12aR)-3-[2-(1-ethylcyclohexyl)acetyl]-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
• SMILES: CCC1(CC(=O)C2=C(O)[C@@]3(O)C(=O)C4=C(O)c5c(O)cccc5[C@H](C)[C@H]4[C@H](O)[C@H]3CC2=O)CCCCC1
• InChI: InChI=1S/C29H34O8/c1-3-28(10-5-4-6-11-28)13-19(32)22-18(31)12-16-24(33)20-14(2)15-8-7-9-17(30)21(15)25(34)23(20)27(36)29(16,37)26(22)35/h7-9,14,16,20,24,30,33-35,37H,3-6,10-13H2,1-2H3/t14-,16+,20+,24+,29+/m0/s1
• InChIKey: LFVABNUGJFTJJP-PKEAYADNSA-N
• XLogP: 3.79
• TPSA: 152.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.58
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aR,11R,11aR,12S,12aR)-3-[2-(1-ethylcyclohexyl)acetyl]-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?

The IUPAC name of (4aR,11R,11aR,12S,12aR)-3-[2-(1-ethylcyclohexyl)acetyl]-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione (CID 153105385) is (4aR,11R,11aR,12S,12aR)-3-[2-(1-ethylcyclohexyl)acetyl]-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione.

What is the SMILES notation for (4aR,11R,11aR,12S,12aR)-3-[2-(1-ethylcyclohexyl)acetyl]-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?

The canonical SMILES for (4aR,11R,11aR,12S,12aR)-3-[2-(1-ethylcyclohexyl)acetyl]-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione is CCC1(CC(=O)C2=C(O)[C@@]3(O)C(=O)C4=C(O)c5c(O)cccc5[C@H](C)[C@H]4[C@H](O)[C@H]3CC2=O)CCCCC1.

What is the InChIKey of (4aR,11R,11aR,12S,12aR)-3-[2-(1-ethylcyclohexyl)acetyl]-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?

The InChIKey is LFVABNUGJFTJJP-PKEAYADNSA-N. The full InChI is InChI=1S/C29H34O8/c1-3-28(10-5-4-6-11-28)13-19(32)22-18(31)12-16-24(33)20-14(2)15-8-7-9-17(30)21(15)25(34)23(20)27(36)29(16,37)26(22)35/h7-9,14,16,20,24,30,33-35,37H,3-6,10-13H2,1-2H3/t14-,16+,20+,24+,29+/m0/s1.

What are the key properties of (4aR,11R,11aR,12S,12aR)-3-[2-(1-ethylcyclohexyl)acetyl]-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?

(4aR,11R,11aR,12S,12aR)-3-[2-(1-ethylcyclohexyl)acetyl]-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione has a molecular weight of 510.58 g/mol, XLogP of 3.79, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,11R,11aR,12S,12aR)-3-[2-(1-ethylcyclohexyl)acetyl]-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione is sourced from PubChem (CID 153105385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).