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

C35H52O4 — CID 118015562

IUPAC2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(4-methyl-3-oxopentyl)-7-propan-2-yl-5,6,6a,7,10,10a,11a,12-octahydro-4H-tetracene-1,11-dione
SMILESCC(=O)C1=C(C)CC2(C)CC3(C)CC4C(C(C)C)C=C(CCC(=O)C(C)C)C(C)C4C(=O)C3C(C)C2(C)C1=O
InChIInChI=1S/C35H52O4/c1-18(2)25-14-24(12-13-27(37)19(3)4)21(6)29-26(25)16-33(9)17-34(10)15-20(5)28(23(8)36)32(39)35(34,11)22(7)30(33)31(29)38/h14,18-19,21-22,25-26,29-30H,12-13,15-17H2,1-11H3
InChIKeyCHRLKDWZVXTTJS-UHFFFAOYSA-N
MW536.80 g/mol
LogP7.60
Rot. Bonds6

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

2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(4-methyl-3-oxopentyl)-7-propan-2-yl-5,6,6a,7,10,10a,11a,12-octahydro-4H-tetracene-1,11-dione (PubChem CID 118015562) has the molecular formula C35H52O4 and a molecular weight of 536.80 g/mol. Its IUPAC name is 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(4-methyl-3-oxopentyl)-7-propan-2-yl-5,6,6a,7,10,10a,11a,12-octahydro-4H-tetracene-1,11-dione.

Molecular Properties

Compound Name2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(4-methyl-3-oxopentyl)-7-propan-2-yl-5,6,6a,7,10,10a,11a,12-octahydro-4H-tetracene-1,11-dione
PubChem CID118015562
Molecular FormulaC35H52O4
Molecular Weight536.80 g/mol
Exact Mass536.39
IUPAC Name2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(4-methyl-3-oxopentyl)-7-propan-2-yl-5,6,6a,7,10,10a,11a,12-octahydro-4H-tetracene-1,11-dione
SMILESCC(=O)C1=C(C)CC2(C)CC3(C)CC4C(C(C)C)C=C(CCC(=O)C(C)C)C(C)C4C(=O)C3C(C)C2(C)C1=O
InChIInChI=1S/C35H52O4/c1-18(2)25-14-24(12-13-27(37)19(3)4)21(6)29-26(25)16-33(9)17-34(10)15-20(5)28(23(8)36)32(39)35(34,11)22(7)30(33)31(29)38/h14,18-19,21-22,25-26,29-30H,12-13,15-17H2,1-11H3
InChIKeyCHRLKDWZVXTTJS-UHFFFAOYSA-N
XLogP7.60
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.80
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

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
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
2,2-dimethylpropyl 2-[9-acetyl-4-(dimethylamino)-1,5a,6a,8,10a,11-hexamethyl-10,12-dioxo-6,7,11,11a-tetrahydro-5H-tetracen-2-yl]acetate
CID 118015910
2-(1-hydroxyethyl)-3,4a,5a,10,12,12a-hexamethyl-7-[2-(1-methylcyclohexyl)ethyl]-5,6,6a,7,8,9,10,10a,11a,12-decahydro-4H-tetracene-1,11-dione
CID 118015877
3-[(1,3-dihydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-2-yl)methyl]-7-hydroxy-8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-1-pentyl-1,4,4a,5a,6,7,8,9,10,11,12,12a-dodecahydrotetracen-5-one
CID 118015833
1-cyclopentyl-7-hydroxy-8-(1-hydroxyethyl)-4,6,6a,9,10a,11a-hexamethyl-1,2,3,4,4a,5a,6,7,10,11,12,12a-dodecahydrotetracen-5-one
CID 118015829
2-methylpropyl 2-(9-acetyl-1,10a-dihydroxy-5a,6a,8-trimethyl-10,11,12-trioxo-4-propan-2-yl-5,6,7,11a-tetrahydrotetracen-2-yl)acetate
CID 123708548
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
2-acetyl-7,9-diethyl-3,4a,5a,10,12,12a-hexamethyl-5,6-dihydro-4H-tetracene-1,11-dione
CID 118015809
(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
tert-butyl 2-(9-acetyl-1,5a,6a,8,10a,11-hexamethyl-10,12-dioxo-4-propan-2-yl-6,7-dihydro-5H-tetracen-2-yl)acetate
CID 118015120
2-acetyl-9-ethyl-3,4a,5a,10,12,12a-hexamethyl-7-propyl-5,6-dihydro-4H-tetracene-1,11-dione
CID 118015819

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(4-methyl-3-oxopentyl)-7-propan-2-yl-5,6,6a,7,10,10a,11a,12-octahydro-4H-tetracene-1,11-dione?
The IUPAC name of 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(4-methyl-3-oxopentyl)-7-propan-2-yl-5,6,6a,7,10,10a,11a,12-octahydro-4H-tetracene-1,11-dione (CID 118015562) is 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(4-methyl-3-oxopentyl)-7-propan-2-yl-5,6,6a,7,10,10a,11a,12-octahydro-4H-tetracene-1,11-dione.
What is the SMILES notation for 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(4-methyl-3-oxopentyl)-7-propan-2-yl-5,6,6a,7,10,10a,11a,12-octahydro-4H-tetracene-1,11-dione?
The canonical SMILES for 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(4-methyl-3-oxopentyl)-7-propan-2-yl-5,6,6a,7,10,10a,11a,12-octahydro-4H-tetracene-1,11-dione is CC(=O)C1=C(C)CC2(C)CC3(C)CC4C(C(C)C)C=C(CCC(=O)C(C)C)C(C)C4C(=O)C3C(C)C2(C)C1=O.
What is the InChIKey of 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(4-methyl-3-oxopentyl)-7-propan-2-yl-5,6,6a,7,10,10a,11a,12-octahydro-4H-tetracene-1,11-dione?
The InChIKey is CHRLKDWZVXTTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H52O4/c1-18(2)25-14-24(12-13-27(37)19(3)4)21(6)29-26(25)16-33(9)17-34(10)15-20(5)28(23(8)36)32(39)35(34,11)22(7)30(33)31(29)38/h14,18-19,21-22,25-26,29-30H,12-13,15-17H2,1-11H3.
What are the key properties of 2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(4-methyl-3-oxopentyl)-7-propan-2-yl-5,6,6a,7,10,10a,11a,12-octahydro-4H-tetracene-1,11-dione?
2-acetyl-3,4a,5a,10,12,12a-hexamethyl-9-(4-methyl-3-oxopentyl)-7-propan-2-yl-5,6,6a,7,10,10a,11a,12-octahydro-4H-tetracene-1,11-dione has a molecular weight of 536.80 g/mol, XLogP of 7.60, 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-(4-methyl-3-oxopentyl)-7-propan-2-yl-5,6,6a,7,10,10a,11a,12-octahydro-4H-tetracene-1,11-dione is sourced from PubChem (CID 118015562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).