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

C34H50O4 — CID 118015230

IUPAC7-(5-acetylcyclohex-2-en-1-yl)-2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-5,6,6a,7,8,9,10,10a,11a,12-decahydro-4H-tetracene-1,11-dione
SMILESCC(=O)C1CC=CC(C2CCC(C)C3C(=O)C4C(C)C5(C)C(=O)C(C(C)O)=C(C)CC5(C)CC4(C)CC23)C1
InChIInChI=1S/C34H50O4/c1-18-12-13-25(24-11-9-10-23(14-24)21(4)35)26-16-32(6)17-33(7)15-19(2)27(22(5)36)31(38)34(33,8)20(3)29(32)30(37)28(18)26/h9,11,18,20,22-26,28-29,36H,10,12-17H2,1-8H3
InChIKeyTVCKHXJXJQGCRC-UHFFFAOYSA-N
MW522.77 g/mol
LogP6.75
Rot. Bonds3

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

7-(5-acetylcyclohex-2-en-1-yl)-2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-5,6,6a,7,8,9,10,10a,11a,12-decahydro-4H-tetracene-1,11-dione (PubChem CID 118015230) has the molecular formula C34H50O4 and a molecular weight of 522.77 g/mol. Its IUPAC name is 7-(5-acetylcyclohex-2-en-1-yl)-2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-5,6,6a,7,8,9,10,10a,11a,12-decahydro-4H-tetracene-1,11-dione.

Molecular Properties

Compound Name7-(5-acetylcyclohex-2-en-1-yl)-2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-5,6,6a,7,8,9,10,10a,11a,12-decahydro-4H-tetracene-1,11-dione
PubChem CID118015230
Molecular FormulaC34H50O4
Molecular Weight522.77 g/mol
Exact Mass522.37
IUPAC Name7-(5-acetylcyclohex-2-en-1-yl)-2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-5,6,6a,7,8,9,10,10a,11a,12-decahydro-4H-tetracene-1,11-dione
SMILESCC(=O)C1CC=CC(C2CCC(C)C3C(=O)C4C(C)C5(C)C(=O)C(C(C)O)=C(C)CC5(C)CC4(C)CC23)C1
InChIInChI=1S/C34H50O4/c1-18-12-13-25(24-11-9-10-23(14-24)21(4)35)26-16-32(6)17-33(7)15-19(2)27(22(5)36)31(38)34(33,8)20(3)29(32)30(37)28(18)26/h9,11,18,20,22-26,28-29,36H,10,12-17H2,1-8H3
InChIKeyTVCKHXJXJQGCRC-UHFFFAOYSA-N
XLogP6.75
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.77
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-(5-acetylcyclohex-2-en-1-yl)-2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-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 7-(5-acetylcyclohex-2-en-1-yl)-2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-5,6,6a,7,8,9,10,10a,11a,12-decahydro-4H-tetracene-1,11-dione?
The IUPAC name of 7-(5-acetylcyclohex-2-en-1-yl)-2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-5,6,6a,7,8,9,10,10a,11a,12-decahydro-4H-tetracene-1,11-dione (CID 118015230) is 7-(5-acetylcyclohex-2-en-1-yl)-2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-5,6,6a,7,8,9,10,10a,11a,12-decahydro-4H-tetracene-1,11-dione.
What is the SMILES notation for 7-(5-acetylcyclohex-2-en-1-yl)-2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-5,6,6a,7,8,9,10,10a,11a,12-decahydro-4H-tetracene-1,11-dione?
The canonical SMILES for 7-(5-acetylcyclohex-2-en-1-yl)-2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-5,6,6a,7,8,9,10,10a,11a,12-decahydro-4H-tetracene-1,11-dione is CC(=O)C1CC=CC(C2CCC(C)C3C(=O)C4C(C)C5(C)C(=O)C(C(C)O)=C(C)CC5(C)CC4(C)CC23)C1.
What is the InChIKey of 7-(5-acetylcyclohex-2-en-1-yl)-2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-5,6,6a,7,8,9,10,10a,11a,12-decahydro-4H-tetracene-1,11-dione?
The InChIKey is TVCKHXJXJQGCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50O4/c1-18-12-13-25(24-11-9-10-23(14-24)21(4)35)26-16-32(6)17-33(7)15-19(2)27(22(5)36)31(38)34(33,8)20(3)29(32)30(37)28(18)26/h9,11,18,20,22-26,28-29,36H,10,12-17H2,1-8H3.
What are the key properties of 7-(5-acetylcyclohex-2-en-1-yl)-2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-5,6,6a,7,8,9,10,10a,11a,12-decahydro-4H-tetracene-1,11-dione?
7-(5-acetylcyclohex-2-en-1-yl)-2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-5,6,6a,7,8,9,10,10a,11a,12-decahydro-4H-tetracene-1,11-dione has a molecular weight of 522.77 g/mol, XLogP of 6.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-acetylcyclohex-2-en-1-yl)-2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-5,6,6a,7,8,9,10,10a,11a,12-decahydro-4H-tetracene-1,11-dione is sourced from PubChem (CID 118015230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).