2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-9-[3-(4-methylphenyl)-2-oxopropyl]-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione

C39H48O4 — CID 118016008

IUPAC2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-9-[3-(4-methylphenyl)-2-oxopropyl]-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione
SMILESCC1=C(C(C)O)C(=O)C2(C)C(C)=C3C(=O)c4c(C)c(CC(=O)Cc5ccc(C)cc5)cc(C(C)C)c4CC3(C)CC2(C)C1
InChIInChI=1S/C39H48O4/c1-21(2)30-17-28(16-29(41)15-27-13-11-22(3)12-14-27)24(5)33-31(30)19-37(8)20-38(9)18-23(4)32(26(7)40)36(43)39(38,10)25(6)34(37)35(33)42/h11-14,17,21,26,40H,15-16,18-20H2,1-10H3
InChIKeyOYLLVSZQHYODON-UHFFFAOYSA-N
MW580.81 g/mol
LogP7.93
Rot. Bonds6

About 2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-9-[3-(4-methylphenyl)-2-oxopropyl]-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione

2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-9-[3-(4-methylphenyl)-2-oxopropyl]-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione (PubChem CID 118016008) has the molecular formula C39H48O4 and a molecular weight of 580.81 g/mol. Its IUPAC name is 2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-9-[3-(4-methylphenyl)-2-oxopropyl]-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione.

Molecular Properties

Compound Name2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-9-[3-(4-methylphenyl)-2-oxopropyl]-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione
PubChem CID118016008
Molecular FormulaC39H48O4
Molecular Weight580.81 g/mol
Exact Mass580.36
IUPAC Name2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-9-[3-(4-methylphenyl)-2-oxopropyl]-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione
SMILESCC1=C(C(C)O)C(=O)C2(C)C(C)=C3C(=O)c4c(C)c(CC(=O)Cc5ccc(C)cc5)cc(C(C)C)c4CC3(C)CC2(C)C1
InChIInChI=1S/C39H48O4/c1-21(2)30-17-28(16-29(41)15-27-13-11-22(3)12-14-27)24(5)33-31(30)19-37(8)20-38(9)18-23(4)32(26(7)40)36(43)39(38,10)25(6)34(37)35(33)42/h11-14,17,21,26,40H,15-16,18-20H2,1-10H3
InChIKeyOYLLVSZQHYODON-UHFFFAOYSA-N
XLogP7.93
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.81
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-9-[3-(4-methylphenyl)-2-oxopropyl]-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-9-[3-(4-methylphenyl)-2-oxopropyl]-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione?
The IUPAC name of 2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-9-[3-(4-methylphenyl)-2-oxopropyl]-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione (CID 118016008) is 2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-9-[3-(4-methylphenyl)-2-oxopropyl]-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione.
What is the SMILES notation for 2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-9-[3-(4-methylphenyl)-2-oxopropyl]-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione?
The canonical SMILES for 2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-9-[3-(4-methylphenyl)-2-oxopropyl]-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione is CC1=C(C(C)O)C(=O)C2(C)C(C)=C3C(=O)c4c(C)c(CC(=O)Cc5ccc(C)cc5)cc(C(C)C)c4CC3(C)CC2(C)C1.
What is the InChIKey of 2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-9-[3-(4-methylphenyl)-2-oxopropyl]-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione?
The InChIKey is OYLLVSZQHYODON-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48O4/c1-21(2)30-17-28(16-29(41)15-27-13-11-22(3)12-14-27)24(5)33-31(30)19-37(8)20-38(9)18-23(4)32(26(7)40)36(43)39(38,10)25(6)34(37)35(33)42/h11-14,17,21,26,40H,15-16,18-20H2,1-10H3.
What are the key properties of 2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-9-[3-(4-methylphenyl)-2-oxopropyl]-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione?
2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-9-[3-(4-methylphenyl)-2-oxopropyl]-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione has a molecular weight of 580.81 g/mol, XLogP of 7.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-9-[3-(4-methylphenyl)-2-oxopropyl]-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione is sourced from PubChem (CID 118016008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).