(4aS,5aS,12aS)-2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(4-oxo-4-phenylbutyl)-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione

C39H46O4 — CID 122679981

IUPAC(4aS,5aS,12aS)-2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(4-oxo-4-phenylbutyl)-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione
SMILESCC(=O)C1=C(C)C[C@@]2(C)C[C@@]3(C)Cc4c(C(C)C)cc(CCCC(=O)c5ccccc5)c(C)c4C(=O)C3=C(C)[C@@]2(C)C1=O
InChIInChI=1S/C39H46O4/c1-22(2)29-18-28(16-13-17-31(41)27-14-11-10-12-15-27)24(4)33-30(29)20-37(7)21-38(8)19-23(3)32(26(6)40)36(43)39(38,9)25(5)34(37)35(33)42/h10-12,14-15,18,22H,13,16-17,19-21H2,1-9H3/t37-,38+,39+/m1/s1
InChIKeyMGFXFFMDHGJLQL-VFBMNZBOSA-N
MW578.79 g/mol
LogP8.68
Rot. Bonds7

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

(4aS,5aS,12aS)-2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(4-oxo-4-phenylbutyl)-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione (PubChem CID 122679981) has the molecular formula C39H46O4 and a molecular weight of 578.79 g/mol. Its IUPAC name is (4aS,5aS,12aS)-2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(4-oxo-4-phenylbutyl)-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione.

Molecular Properties

Compound Name(4aS,5aS,12aS)-2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(4-oxo-4-phenylbutyl)-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione
PubChem CID122679981
Molecular FormulaC39H46O4
Molecular Weight578.79 g/mol
Exact Mass578.34
IUPAC Name(4aS,5aS,12aS)-2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(4-oxo-4-phenylbutyl)-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione
SMILESCC(=O)C1=C(C)C[C@@]2(C)C[C@@]3(C)Cc4c(C(C)C)cc(CCCC(=O)c5ccccc5)c(C)c4C(=O)C3=C(C)[C@@]2(C)C1=O
InChIInChI=1S/C39H46O4/c1-22(2)29-18-28(16-13-17-31(41)27-14-11-10-12-15-27)24(4)33-30(29)20-37(7)21-38(8)19-23(3)32(26(6)40)36(43)39(38,9)25(5)34(37)35(33)42/h10-12,14-15,18,22H,13,16-17,19-21H2,1-9H3/t37-,38+,39+/m1/s1
InChIKeyMGFXFFMDHGJLQL-VFBMNZBOSA-N
XLogP8.68
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.79
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

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CID 6772
2-Methylanthraquinone
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Dibenzo(b,def)chrysene-7,14-dione
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7-Acetyl-6-ethyl-1,1,4,4-tetramethyltetralin
CID 6930

Frequently Asked Questions

What is the IUPAC name of (4aS,5aS,12aS)-2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(4-oxo-4-phenylbutyl)-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione?
The IUPAC name of (4aS,5aS,12aS)-2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(4-oxo-4-phenylbutyl)-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione (CID 122679981) is (4aS,5aS,12aS)-2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(4-oxo-4-phenylbutyl)-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione.
What is the SMILES notation for (4aS,5aS,12aS)-2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(4-oxo-4-phenylbutyl)-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione?
The canonical SMILES for (4aS,5aS,12aS)-2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(4-oxo-4-phenylbutyl)-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione is CC(=O)C1=C(C)C[C@@]2(C)C[C@@]3(C)Cc4c(C(C)C)cc(CCCC(=O)c5ccccc5)c(C)c4C(=O)C3=C(C)[C@@]2(C)C1=O.
What is the InChIKey of (4aS,5aS,12aS)-2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(4-oxo-4-phenylbutyl)-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione?
The InChIKey is MGFXFFMDHGJLQL-VFBMNZBOSA-N. The full InChI is InChI=1S/C39H46O4/c1-22(2)29-18-28(16-13-17-31(41)27-14-11-10-12-15-27)24(4)33-30(29)20-37(7)21-38(8)19-23(3)32(26(6)40)36(43)39(38,9)25(5)34(37)35(33)42/h10-12,14-15,18,22H,13,16-17,19-21H2,1-9H3/t37-,38+,39+/m1/s1.
What are the key properties of (4aS,5aS,12aS)-2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(4-oxo-4-phenylbutyl)-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione?
(4aS,5aS,12aS)-2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(4-oxo-4-phenylbutyl)-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione has a molecular weight of 578.79 g/mol, XLogP of 8.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aS,12aS)-2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(4-oxo-4-phenylbutyl)-7-propan-2-yl-5,6-dihydro-4H-tetracene-1,11-dione is sourced from PubChem (CID 122679981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).