(4aS,5aR,12aR)-2-acetyl-9-(5,5-dimethyl-2-oxohexyl)-10,12a-dihydroxy-3,4a,5a,12-tetramethyl-11-methylidene-7-propan-2-yl-5,6-dihydro-4H-tetracen-1-one

C36H48O5 — CID 122680478

IUPAC(4aS,5aR,12aR)-2-acetyl-9-(5,5-dimethyl-2-oxohexyl)-10,12a-dihydroxy-3,4a,5a,12-tetramethyl-11-methylidene-7-propan-2-yl-5,6-dihydro-4H-tetracen-1-one
SMILESC=C1C2=C(C)[C@@]3(O)C(=O)C(C(C)=O)=C(C)C[C@@]3(C)C[C@@]2(C)Cc2c(C(C)C)cc(CC(=O)CCC(C)(C)C)c(O)c21
InChIInChI=1S/C36H48O5/c1-19(2)26-15-24(14-25(38)12-13-33(7,8)9)31(39)29-21(4)30-22(5)36(41)32(40)28(23(6)37)20(3)16-35(36,11)18-34(30,10)17-27(26)29/h15,19,39,41H,4,12-14,16-18H2,1-3,5-11H3/t34-,35+,36-/m1/s1
InChIKeyJPVMRVNHTJNNCP-ZTJXOPACSA-N
MW560.78 g/mol
LogP7.36
Rot. Bonds6

About (4aS,5aR,12aR)-2-acetyl-9-(5,5-dimethyl-2-oxohexyl)-10,12a-dihydroxy-3,4a,5a,12-tetramethyl-11-methylidene-7-propan-2-yl-5,6-dihydro-4H-tetracen-1-one

(4aS,5aR,12aR)-2-acetyl-9-(5,5-dimethyl-2-oxohexyl)-10,12a-dihydroxy-3,4a,5a,12-tetramethyl-11-methylidene-7-propan-2-yl-5,6-dihydro-4H-tetracen-1-one (PubChem CID 122680478) has the molecular formula C36H48O5 and a molecular weight of 560.78 g/mol. Its IUPAC name is (4aS,5aR,12aR)-2-acetyl-9-(5,5-dimethyl-2-oxohexyl)-10,12a-dihydroxy-3,4a,5a,12-tetramethyl-11-methylidene-7-propan-2-yl-5,6-dihydro-4H-tetracen-1-one.

Molecular Properties

Compound Name(4aS,5aR,12aR)-2-acetyl-9-(5,5-dimethyl-2-oxohexyl)-10,12a-dihydroxy-3,4a,5a,12-tetramethyl-11-methylidene-7-propan-2-yl-5,6-dihydro-4H-tetracen-1-one
PubChem CID122680478
Molecular FormulaC36H48O5
Molecular Weight560.78 g/mol
Exact Mass560.35
IUPAC Name(4aS,5aR,12aR)-2-acetyl-9-(5,5-dimethyl-2-oxohexyl)-10,12a-dihydroxy-3,4a,5a,12-tetramethyl-11-methylidene-7-propan-2-yl-5,6-dihydro-4H-tetracen-1-one
SMILESC=C1C2=C(C)[C@@]3(O)C(=O)C(C(C)=O)=C(C)C[C@@]3(C)C[C@@]2(C)Cc2c(C(C)C)cc(CC(=O)CCC(C)(C)C)c(O)c21
InChIInChI=1S/C36H48O5/c1-19(2)26-15-24(14-25(38)12-13-33(7,8)9)31(39)29-21(4)30-22(5)36(41)32(40)28(23(6)37)20(3)16-35(36,11)18-34(30,10)17-27(26)29/h15,19,39,41H,4,12-14,16-18H2,1-3,5-11H3/t34-,35+,36-/m1/s1
InChIKeyJPVMRVNHTJNNCP-ZTJXOPACSA-N
XLogP7.36
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.78
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4aS,5aR,12aR)-2-acetyl-9-(5,5-dimethyl-2-oxohexyl)-10,12a-dihydroxy-3,4a,5a,12-tetramethyl-11-methylidene-7-propan-2-yl-5,6-dihydro-4H-tetracen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-2-acetyl-9-(5,5-dimethyl-2-oxohexyl)-10,12a-dihydroxy-3,4a,5a,12-tetramethyl-11-methylidene-7-propan-2-yl-5,6-dihydro-4H-tetracen-1-one?
The IUPAC name of (4aS,5aR,12aR)-2-acetyl-9-(5,5-dimethyl-2-oxohexyl)-10,12a-dihydroxy-3,4a,5a,12-tetramethyl-11-methylidene-7-propan-2-yl-5,6-dihydro-4H-tetracen-1-one (CID 122680478) is (4aS,5aR,12aR)-2-acetyl-9-(5,5-dimethyl-2-oxohexyl)-10,12a-dihydroxy-3,4a,5a,12-tetramethyl-11-methylidene-7-propan-2-yl-5,6-dihydro-4H-tetracen-1-one.
What is the SMILES notation for (4aS,5aR,12aR)-2-acetyl-9-(5,5-dimethyl-2-oxohexyl)-10,12a-dihydroxy-3,4a,5a,12-tetramethyl-11-methylidene-7-propan-2-yl-5,6-dihydro-4H-tetracen-1-one?
The canonical SMILES for (4aS,5aR,12aR)-2-acetyl-9-(5,5-dimethyl-2-oxohexyl)-10,12a-dihydroxy-3,4a,5a,12-tetramethyl-11-methylidene-7-propan-2-yl-5,6-dihydro-4H-tetracen-1-one is C=C1C2=C(C)[C@@]3(O)C(=O)C(C(C)=O)=C(C)C[C@@]3(C)C[C@@]2(C)Cc2c(C(C)C)cc(CC(=O)CCC(C)(C)C)c(O)c21.
What is the InChIKey of (4aS,5aR,12aR)-2-acetyl-9-(5,5-dimethyl-2-oxohexyl)-10,12a-dihydroxy-3,4a,5a,12-tetramethyl-11-methylidene-7-propan-2-yl-5,6-dihydro-4H-tetracen-1-one?
The InChIKey is JPVMRVNHTJNNCP-ZTJXOPACSA-N. The full InChI is InChI=1S/C36H48O5/c1-19(2)26-15-24(14-25(38)12-13-33(7,8)9)31(39)29-21(4)30-22(5)36(41)32(40)28(23(6)37)20(3)16-35(36,11)18-34(30,10)17-27(26)29/h15,19,39,41H,4,12-14,16-18H2,1-3,5-11H3/t34-,35+,36-/m1/s1.
What are the key properties of (4aS,5aR,12aR)-2-acetyl-9-(5,5-dimethyl-2-oxohexyl)-10,12a-dihydroxy-3,4a,5a,12-tetramethyl-11-methylidene-7-propan-2-yl-5,6-dihydro-4H-tetracen-1-one?
(4aS,5aR,12aR)-2-acetyl-9-(5,5-dimethyl-2-oxohexyl)-10,12a-dihydroxy-3,4a,5a,12-tetramethyl-11-methylidene-7-propan-2-yl-5,6-dihydro-4H-tetracen-1-one has a molecular weight of 560.78 g/mol, XLogP of 7.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-2-acetyl-9-(5,5-dimethyl-2-oxohexyl)-10,12a-dihydroxy-3,4a,5a,12-tetramethyl-11-methylidene-7-propan-2-yl-5,6-dihydro-4H-tetracen-1-one is sourced from PubChem (CID 122680478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).