2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(2-oxopentyl)-7-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-1,11-dione

C34H48O4 — CID 118016011

IUPAC2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(2-oxopentyl)-7-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-1,11-dione
SMILESCCCC(=O)Cc1cc(C(C)C)c2c(c1C)C(=O)C1C(C)C3(C)C(=O)C(C(C)=O)C(C)CC3(C)CC1(C)C2
InChIInChI=1S/C34H48O4/c1-11-12-24(36)13-23-14-25(18(2)3)26-16-32(8)17-33(9)15-19(4)27(22(7)35)31(38)34(33,10)21(6)29(32)30(37)28(26)20(23)5/h14,18-19,21,27,29H,11-13,15-17H2,1-10H3
InChIKeyTYQKAGRBEXHJAF-UHFFFAOYSA-N
MW520.75 g/mol
LogP7.26
Rot. Bonds6

About 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(2-oxopentyl)-7-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-1,11-dione

2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(2-oxopentyl)-7-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-1,11-dione (PubChem CID 118016011) has the molecular formula C34H48O4 and a molecular weight of 520.75 g/mol. Its IUPAC name is 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(2-oxopentyl)-7-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-1,11-dione.

Molecular Properties

Compound Name2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(2-oxopentyl)-7-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-1,11-dione
PubChem CID118016011
Molecular FormulaC34H48O4
Molecular Weight520.75 g/mol
Exact Mass520.36
IUPAC Name2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(2-oxopentyl)-7-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-1,11-dione
SMILESCCCC(=O)Cc1cc(C(C)C)c2c(c1C)C(=O)C1C(C)C3(C)C(=O)C(C(C)=O)C(C)CC3(C)CC1(C)C2
InChIInChI=1S/C34H48O4/c1-11-12-24(36)13-23-14-25(18(2)3)26-16-32(8)17-33(9)15-19(4)27(22(7)35)31(38)34(33,10)21(6)29(32)30(37)28(26)20(23)5/h14,18-19,21,27,29H,11-13,15-17H2,1-10H3
InChIKeyTYQKAGRBEXHJAF-UHFFFAOYSA-N
XLogP7.26
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.75
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(2-oxopentyl)-7-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-1,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(2-oxopentyl)-7-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-1,11-dione?
The IUPAC name of 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(2-oxopentyl)-7-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-1,11-dione (CID 118016011) is 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(2-oxopentyl)-7-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-1,11-dione.
What is the SMILES notation for 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(2-oxopentyl)-7-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-1,11-dione?
The canonical SMILES for 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(2-oxopentyl)-7-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-1,11-dione is CCCC(=O)Cc1cc(C(C)C)c2c(c1C)C(=O)C1C(C)C3(C)C(=O)C(C(C)=O)C(C)CC3(C)CC1(C)C2.
What is the InChIKey of 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(2-oxopentyl)-7-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-1,11-dione?
The InChIKey is TYQKAGRBEXHJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48O4/c1-11-12-24(36)13-23-14-25(18(2)3)26-16-32(8)17-33(9)15-19(4)27(22(7)35)31(38)34(33,10)21(6)29(32)30(37)28(26)20(23)5/h14,18-19,21,27,29H,11-13,15-17H2,1-10H3.
What are the key properties of 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(2-oxopentyl)-7-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-1,11-dione?
2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(2-oxopentyl)-7-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-1,11-dione has a molecular weight of 520.75 g/mol, XLogP of 7.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(2-oxopentyl)-7-propan-2-yl-3,4,5,6,11a,12-hexahydro-2H-tetracene-1,11-dione is sourced from PubChem (CID 118016011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).