(4aS,5aR,12aR)-2-acetyl-10,11,12a-trihydroxy-3,4a,5a-trimethyl-7-prop-1-en-2-yl-5,6-dihydro-4H-tetracene-1,12-dione

C26H28O6 — CID 122680442

IUPAC(4aS,5aR,12aR)-2-acetyl-10,11,12a-trihydroxy-3,4a,5a-trimethyl-7-prop-1-en-2-yl-5,6-dihydro-4H-tetracene-1,12-dione
SMILESC=C(C)c1ccc(O)c2c1C[C@]1(C)C[C@]3(C)CC(C)=C(C(C)=O)C(=O)[C@]3(O)C(=O)C1=C2O
InChIInChI=1S/C26H28O6/c1-12(2)15-7-8-17(28)19-16(15)10-24(5)11-25(6)9-13(3)18(14(4)27)22(30)26(25,32)23(31)20(24)21(19)29/h7-8,28-29,32H,1,9-11H2,2-6H3/t24-,25+,26+/m1/s1
InChIKeyHLTRSJAXGMZCRY-ZNZIZOMTSA-N
MW436.50 g/mol
LogP3.85
Rot. Bonds2

About (4aS,5aR,12aR)-2-acetyl-10,11,12a-trihydroxy-3,4a,5a-trimethyl-7-prop-1-en-2-yl-5,6-dihydro-4H-tetracene-1,12-dione

(4aS,5aR,12aR)-2-acetyl-10,11,12a-trihydroxy-3,4a,5a-trimethyl-7-prop-1-en-2-yl-5,6-dihydro-4H-tetracene-1,12-dione (PubChem CID 122680442) has the molecular formula C26H28O6 and a molecular weight of 436.50 g/mol. Its IUPAC name is (4aS,5aR,12aR)-2-acetyl-10,11,12a-trihydroxy-3,4a,5a-trimethyl-7-prop-1-en-2-yl-5,6-dihydro-4H-tetracene-1,12-dione.

Molecular Properties

Compound Name(4aS,5aR,12aR)-2-acetyl-10,11,12a-trihydroxy-3,4a,5a-trimethyl-7-prop-1-en-2-yl-5,6-dihydro-4H-tetracene-1,12-dione
PubChem CID122680442
Molecular FormulaC26H28O6
Molecular Weight436.50 g/mol
Exact Mass436.19
IUPAC Name(4aS,5aR,12aR)-2-acetyl-10,11,12a-trihydroxy-3,4a,5a-trimethyl-7-prop-1-en-2-yl-5,6-dihydro-4H-tetracene-1,12-dione
SMILESC=C(C)c1ccc(O)c2c1C[C@]1(C)C[C@]3(C)CC(C)=C(C(C)=O)C(=O)[C@]3(O)C(=O)C1=C2O
InChIInChI=1S/C26H28O6/c1-12(2)15-7-8-17(28)19-16(15)10-24(5)11-25(6)9-13(3)18(14(4)27)22(30)26(25,32)23(31)20(24)21(19)29/h7-8,28-29,32H,1,9-11H2,2-6H3/t24-,25+,26+/m1/s1
InChIKeyHLTRSJAXGMZCRY-ZNZIZOMTSA-N
XLogP3.85
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4aS,5aR,12aR)-2-acetyl-10,11,12a-trihydroxy-3,4a,5a-trimethyl-7-prop-1-en-2-yl-5,6-dihydro-4H-tetracene-1,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,5aR,12aR)-2-acetyl-10,11,12a-trihydroxy-3,4a,5a-trimethyl-7-prop-1-en-2-yl-5,6-dihydro-4H-tetracene-1,12-dione?
The IUPAC name of (4aS,5aR,12aR)-2-acetyl-10,11,12a-trihydroxy-3,4a,5a-trimethyl-7-prop-1-en-2-yl-5,6-dihydro-4H-tetracene-1,12-dione (CID 122680442) is (4aS,5aR,12aR)-2-acetyl-10,11,12a-trihydroxy-3,4a,5a-trimethyl-7-prop-1-en-2-yl-5,6-dihydro-4H-tetracene-1,12-dione.
What is the SMILES notation for (4aS,5aR,12aR)-2-acetyl-10,11,12a-trihydroxy-3,4a,5a-trimethyl-7-prop-1-en-2-yl-5,6-dihydro-4H-tetracene-1,12-dione?
The canonical SMILES for (4aS,5aR,12aR)-2-acetyl-10,11,12a-trihydroxy-3,4a,5a-trimethyl-7-prop-1-en-2-yl-5,6-dihydro-4H-tetracene-1,12-dione is C=C(C)c1ccc(O)c2c1C[C@]1(C)C[C@]3(C)CC(C)=C(C(C)=O)C(=O)[C@]3(O)C(=O)C1=C2O.
What is the InChIKey of (4aS,5aR,12aR)-2-acetyl-10,11,12a-trihydroxy-3,4a,5a-trimethyl-7-prop-1-en-2-yl-5,6-dihydro-4H-tetracene-1,12-dione?
The InChIKey is HLTRSJAXGMZCRY-ZNZIZOMTSA-N. The full InChI is InChI=1S/C26H28O6/c1-12(2)15-7-8-17(28)19-16(15)10-24(5)11-25(6)9-13(3)18(14(4)27)22(30)26(25,32)23(31)20(24)21(19)29/h7-8,28-29,32H,1,9-11H2,2-6H3/t24-,25+,26+/m1/s1.
What are the key properties of (4aS,5aR,12aR)-2-acetyl-10,11,12a-trihydroxy-3,4a,5a-trimethyl-7-prop-1-en-2-yl-5,6-dihydro-4H-tetracene-1,12-dione?
(4aS,5aR,12aR)-2-acetyl-10,11,12a-trihydroxy-3,4a,5a-trimethyl-7-prop-1-en-2-yl-5,6-dihydro-4H-tetracene-1,12-dione has a molecular weight of 436.50 g/mol, XLogP of 3.85, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5aR,12aR)-2-acetyl-10,11,12a-trihydroxy-3,4a,5a-trimethyl-7-prop-1-en-2-yl-5,6-dihydro-4H-tetracene-1,12-dione is sourced from PubChem (CID 122680442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).