(4aS,5R,5aS,6E,12aR)-2-acetyl-10,11,12a-trihydroxy-6-[(4-methoxyphenyl)methylidene]-3,4a,5,5a-tetramethyl-4,5-dihydrotetracene-1,12-dione

C32H32O7 — CID 122679907

IUPAC(4aS,5R,5aS,6E,12aR)-2-acetyl-10,11,12a-trihydroxy-6-[(4-methoxyphenyl)methylidene]-3,4a,5,5a-tetramethyl-4,5-dihydrotetracene-1,12-dione
SMILESCOc1ccc(/C=C2\c3cccc(O)c3C(O)=C3C(=O)[C@@]4(O)C(=O)C(C(C)=O)=C(C)C[C@@]4(C)[C@H](C)[C@]32C)cc1
InChIInChI=1S/C32H32O7/c1-16-15-30(4)18(3)31(5)22(14-19-10-12-20(39-6)13-11-19)21-8-7-9-23(34)25(21)27(35)26(31)29(37)32(30,38)28(36)24(16)17(2)33/h7-14,18,34-35,38H,15H2,1-6H3/b22-14+/t18-,30-,31-,32-/m0/s1
InChIKeyIWTVVXMZKDEGHB-FCZSDLKUSA-N
MW528.60 g/mol
LogP5.06
Rot. Bonds3

About (4aS,5R,5aS,6E,12aR)-2-acetyl-10,11,12a-trihydroxy-6-[(4-methoxyphenyl)methylidene]-3,4a,5,5a-tetramethyl-4,5-dihydrotetracene-1,12-dione

(4aS,5R,5aS,6E,12aR)-2-acetyl-10,11,12a-trihydroxy-6-[(4-methoxyphenyl)methylidene]-3,4a,5,5a-tetramethyl-4,5-dihydrotetracene-1,12-dione (PubChem CID 122679907) has the molecular formula C32H32O7 and a molecular weight of 528.60 g/mol. Its IUPAC name is (4aS,5R,5aS,6E,12aR)-2-acetyl-10,11,12a-trihydroxy-6-[(4-methoxyphenyl)methylidene]-3,4a,5,5a-tetramethyl-4,5-dihydrotetracene-1,12-dione.

Molecular Properties

Compound Name(4aS,5R,5aS,6E,12aR)-2-acetyl-10,11,12a-trihydroxy-6-[(4-methoxyphenyl)methylidene]-3,4a,5,5a-tetramethyl-4,5-dihydrotetracene-1,12-dione
PubChem CID122679907
Molecular FormulaC32H32O7
Molecular Weight528.60 g/mol
Exact Mass528.21
IUPAC Name(4aS,5R,5aS,6E,12aR)-2-acetyl-10,11,12a-trihydroxy-6-[(4-methoxyphenyl)methylidene]-3,4a,5,5a-tetramethyl-4,5-dihydrotetracene-1,12-dione
SMILESCOc1ccc(/C=C2\c3cccc(O)c3C(O)=C3C(=O)[C@@]4(O)C(=O)C(C(C)=O)=C(C)C[C@@]4(C)[C@H](C)[C@]32C)cc1
InChIInChI=1S/C32H32O7/c1-16-15-30(4)18(3)31(5)22(14-19-10-12-20(39-6)13-11-19)21-8-7-9-23(34)25(21)27(35)26(31)29(37)32(30,38)28(36)24(16)17(2)33/h7-14,18,34-35,38H,15H2,1-6H3/b22-14+/t18-,30-,31-,32-/m0/s1
InChIKeyIWTVVXMZKDEGHB-FCZSDLKUSA-N
XLogP5.06
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.60
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (4aS,5R,5aS,6E,12aR)-2-acetyl-10,11,12a-trihydroxy-6-[(4-methoxyphenyl)methylidene]-3,4a,5,5a-tetramethyl-4,5-dihydrotetracene-1,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,5R,5aS,6E,12aR)-2-acetyl-10,11,12a-trihydroxy-6-[(4-methoxyphenyl)methylidene]-3,4a,5,5a-tetramethyl-4,5-dihydrotetracene-1,12-dione?
The IUPAC name of (4aS,5R,5aS,6E,12aR)-2-acetyl-10,11,12a-trihydroxy-6-[(4-methoxyphenyl)methylidene]-3,4a,5,5a-tetramethyl-4,5-dihydrotetracene-1,12-dione (CID 122679907) is (4aS,5R,5aS,6E,12aR)-2-acetyl-10,11,12a-trihydroxy-6-[(4-methoxyphenyl)methylidene]-3,4a,5,5a-tetramethyl-4,5-dihydrotetracene-1,12-dione.
What is the SMILES notation for (4aS,5R,5aS,6E,12aR)-2-acetyl-10,11,12a-trihydroxy-6-[(4-methoxyphenyl)methylidene]-3,4a,5,5a-tetramethyl-4,5-dihydrotetracene-1,12-dione?
The canonical SMILES for (4aS,5R,5aS,6E,12aR)-2-acetyl-10,11,12a-trihydroxy-6-[(4-methoxyphenyl)methylidene]-3,4a,5,5a-tetramethyl-4,5-dihydrotetracene-1,12-dione is COc1ccc(/C=C2\c3cccc(O)c3C(O)=C3C(=O)[C@@]4(O)C(=O)C(C(C)=O)=C(C)C[C@@]4(C)[C@H](C)[C@]32C)cc1.
What is the InChIKey of (4aS,5R,5aS,6E,12aR)-2-acetyl-10,11,12a-trihydroxy-6-[(4-methoxyphenyl)methylidene]-3,4a,5,5a-tetramethyl-4,5-dihydrotetracene-1,12-dione?
The InChIKey is IWTVVXMZKDEGHB-FCZSDLKUSA-N. The full InChI is InChI=1S/C32H32O7/c1-16-15-30(4)18(3)31(5)22(14-19-10-12-20(39-6)13-11-19)21-8-7-9-23(34)25(21)27(35)26(31)29(37)32(30,38)28(36)24(16)17(2)33/h7-14,18,34-35,38H,15H2,1-6H3/b22-14+/t18-,30-,31-,32-/m0/s1.
What are the key properties of (4aS,5R,5aS,6E,12aR)-2-acetyl-10,11,12a-trihydroxy-6-[(4-methoxyphenyl)methylidene]-3,4a,5,5a-tetramethyl-4,5-dihydrotetracene-1,12-dione?
(4aS,5R,5aS,6E,12aR)-2-acetyl-10,11,12a-trihydroxy-6-[(4-methoxyphenyl)methylidene]-3,4a,5,5a-tetramethyl-4,5-dihydrotetracene-1,12-dione has a molecular weight of 528.60 g/mol, XLogP of 5.06, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,5aS,6E,12aR)-2-acetyl-10,11,12a-trihydroxy-6-[(4-methoxyphenyl)methylidene]-3,4a,5,5a-tetramethyl-4,5-dihydrotetracene-1,12-dione is sourced from PubChem (CID 122679907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).