2-acetyl-9-(3,4-dimethylcyclohex-3-en-1-yl)-3,4a,5a,10,12,12a-hexamethyl-7-propan-2-yl-5,6,6a,7,8,9,10,10a,11a,12-decahydro-4H-tetracene-1,11-dione

C37H56O3 — CID 118015938

IUPAC2-acetyl-9-(3,4-dimethylcyclohex-3-en-1-yl)-3,4a,5a,10,12,12a-hexamethyl-7-propan-2-yl-5,6,6a,7,8,9,10,10a,11a,12-decahydro-4H-tetracene-1,11-dione
SMILESCC(=O)C1=C(C)CC2(C)CC3(C)CC4C(C(C)C)CC(C5CCC(C)=C(C)C5)C(C)C4C(=O)C3C(C)C2(C)C1=O
InChIInChI=1S/C37H56O3/c1-19(2)27-15-28(26-13-12-20(3)21(4)14-26)23(6)31-29(27)17-35(9)18-36(10)16-22(5)30(25(8)38)34(40)37(36,11)24(7)32(35)33(31)39/h19,23-24,26-29,31-32H,12-18H2,1-11H3
InChIKeyMGFPLLUWXCRSKZ-UHFFFAOYSA-N
MW548.85 g/mol
LogP8.81
Rot. Bonds3

About 2-acetyl-9-(3,4-dimethylcyclohex-3-en-1-yl)-3,4a,5a,10,12,12a-hexamethyl-7-propan-2-yl-5,6,6a,7,8,9,10,10a,11a,12-decahydro-4H-tetracene-1,11-dione

2-acetyl-9-(3,4-dimethylcyclohex-3-en-1-yl)-3,4a,5a,10,12,12a-hexamethyl-7-propan-2-yl-5,6,6a,7,8,9,10,10a,11a,12-decahydro-4H-tetracene-1,11-dione (PubChem CID 118015938) has the molecular formula C37H56O3 and a molecular weight of 548.85 g/mol. Its IUPAC name is 2-acetyl-9-(3,4-dimethylcyclohex-3-en-1-yl)-3,4a,5a,10,12,12a-hexamethyl-7-propan-2-yl-5,6,6a,7,8,9,10,10a,11a,12-decahydro-4H-tetracene-1,11-dione.

Molecular Properties

Compound Name2-acetyl-9-(3,4-dimethylcyclohex-3-en-1-yl)-3,4a,5a,10,12,12a-hexamethyl-7-propan-2-yl-5,6,6a,7,8,9,10,10a,11a,12-decahydro-4H-tetracene-1,11-dione
PubChem CID118015938
Molecular FormulaC37H56O3
Molecular Weight548.85 g/mol
Exact Mass548.42
IUPAC Name2-acetyl-9-(3,4-dimethylcyclohex-3-en-1-yl)-3,4a,5a,10,12,12a-hexamethyl-7-propan-2-yl-5,6,6a,7,8,9,10,10a,11a,12-decahydro-4H-tetracene-1,11-dione
SMILESCC(=O)C1=C(C)CC2(C)CC3(C)CC4C(C(C)C)CC(C5CCC(C)=C(C)C5)C(C)C4C(=O)C3C(C)C2(C)C1=O
InChIInChI=1S/C37H56O3/c1-19(2)27-15-28(26-13-12-20(3)21(4)14-26)23(6)31-29(27)17-35(9)18-36(10)16-22(5)30(25(8)38)34(40)37(36,11)24(7)32(35)33(31)39/h19,23-24,26-29,31-32H,12-18H2,1-11H3
InChIKeyMGFPLLUWXCRSKZ-UHFFFAOYSA-N
XLogP8.81
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.85
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-acetyl-9-(3,4-dimethylcyclohex-3-en-1-yl)-3,4a,5a,10,12,12a-hexamethyl-7-propan-2-yl-5,6,6a,7,8,9,10,10a,11a,12-decahydro-4H-tetracene-1,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-9-(3,4-dimethylcyclohex-3-en-1-yl)-3,4a,5a,10,12,12a-hexamethyl-7-propan-2-yl-5,6,6a,7,8,9,10,10a,11a,12-decahydro-4H-tetracene-1,11-dione?
The IUPAC name of 2-acetyl-9-(3,4-dimethylcyclohex-3-en-1-yl)-3,4a,5a,10,12,12a-hexamethyl-7-propan-2-yl-5,6,6a,7,8,9,10,10a,11a,12-decahydro-4H-tetracene-1,11-dione (CID 118015938) is 2-acetyl-9-(3,4-dimethylcyclohex-3-en-1-yl)-3,4a,5a,10,12,12a-hexamethyl-7-propan-2-yl-5,6,6a,7,8,9,10,10a,11a,12-decahydro-4H-tetracene-1,11-dione.
What is the SMILES notation for 2-acetyl-9-(3,4-dimethylcyclohex-3-en-1-yl)-3,4a,5a,10,12,12a-hexamethyl-7-propan-2-yl-5,6,6a,7,8,9,10,10a,11a,12-decahydro-4H-tetracene-1,11-dione?
The canonical SMILES for 2-acetyl-9-(3,4-dimethylcyclohex-3-en-1-yl)-3,4a,5a,10,12,12a-hexamethyl-7-propan-2-yl-5,6,6a,7,8,9,10,10a,11a,12-decahydro-4H-tetracene-1,11-dione is CC(=O)C1=C(C)CC2(C)CC3(C)CC4C(C(C)C)CC(C5CCC(C)=C(C)C5)C(C)C4C(=O)C3C(C)C2(C)C1=O.
What is the InChIKey of 2-acetyl-9-(3,4-dimethylcyclohex-3-en-1-yl)-3,4a,5a,10,12,12a-hexamethyl-7-propan-2-yl-5,6,6a,7,8,9,10,10a,11a,12-decahydro-4H-tetracene-1,11-dione?
The InChIKey is MGFPLLUWXCRSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56O3/c1-19(2)27-15-28(26-13-12-20(3)21(4)14-26)23(6)31-29(27)17-35(9)18-36(10)16-22(5)30(25(8)38)34(40)37(36,11)24(7)32(35)33(31)39/h19,23-24,26-29,31-32H,12-18H2,1-11H3.
What are the key properties of 2-acetyl-9-(3,4-dimethylcyclohex-3-en-1-yl)-3,4a,5a,10,12,12a-hexamethyl-7-propan-2-yl-5,6,6a,7,8,9,10,10a,11a,12-decahydro-4H-tetracene-1,11-dione?
2-acetyl-9-(3,4-dimethylcyclohex-3-en-1-yl)-3,4a,5a,10,12,12a-hexamethyl-7-propan-2-yl-5,6,6a,7,8,9,10,10a,11a,12-decahydro-4H-tetracene-1,11-dione has a molecular weight of 548.85 g/mol, XLogP of 8.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-9-(3,4-dimethylcyclohex-3-en-1-yl)-3,4a,5a,10,12,12a-hexamethyl-7-propan-2-yl-5,6,6a,7,8,9,10,10a,11a,12-decahydro-4H-tetracene-1,11-dione is sourced from PubChem (CID 118015938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).