(4aR,11aS,12aS)-3-acetyl-10-[4-(3,3-dimethylbutyl)phenyl]-4,4a,6,7-tetrahydroxy-11a,12a-dimethyl-11,12-dihydro-1H-tetracene-2,5-dione

C34H38O7 — CID 122680134

IUPAC(4aR,11aS,12aS)-3-acetyl-10-[4-(3,3-dimethylbutyl)phenyl]-4,4a,6,7-tetrahydroxy-11a,12a-dimethyl-11,12-dihydro-1H-tetracene-2,5-dione
SMILESCC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(CCC(C)(C)C)cc5)c4C[C@@]3(C)C[C@@]2(C)CC1=O
InChIInChI=1S/C34H38O7/c1-18(35)25-24(37)16-33(6)17-32(5)15-22-21(20-9-7-19(8-10-20)13-14-31(2,3)4)11-12-23(36)26(22)28(38)27(32)30(40)34(33,41)29(25)39/h7-12,36,38-39,41H,13-17H2,1-6H3/t32-,33+,34+/m0/s1
InChIKeyYMYGMVZJPJMZNN-LBFZIJHGSA-N
MW558.67 g/mol
LogP5.95
Rot. Bonds4

About (4aR,11aS,12aS)-3-acetyl-10-[4-(3,3-dimethylbutyl)phenyl]-4,4a,6,7-tetrahydroxy-11a,12a-dimethyl-11,12-dihydro-1H-tetracene-2,5-dione

(4aR,11aS,12aS)-3-acetyl-10-[4-(3,3-dimethylbutyl)phenyl]-4,4a,6,7-tetrahydroxy-11a,12a-dimethyl-11,12-dihydro-1H-tetracene-2,5-dione (PubChem CID 122680134) has the molecular formula C34H38O7 and a molecular weight of 558.67 g/mol. Its IUPAC name is (4aR,11aS,12aS)-3-acetyl-10-[4-(3,3-dimethylbutyl)phenyl]-4,4a,6,7-tetrahydroxy-11a,12a-dimethyl-11,12-dihydro-1H-tetracene-2,5-dione.

Molecular Properties

Compound Name(4aR,11aS,12aS)-3-acetyl-10-[4-(3,3-dimethylbutyl)phenyl]-4,4a,6,7-tetrahydroxy-11a,12a-dimethyl-11,12-dihydro-1H-tetracene-2,5-dione
PubChem CID122680134
Molecular FormulaC34H38O7
Molecular Weight558.67 g/mol
Exact Mass558.26
IUPAC Name(4aR,11aS,12aS)-3-acetyl-10-[4-(3,3-dimethylbutyl)phenyl]-4,4a,6,7-tetrahydroxy-11a,12a-dimethyl-11,12-dihydro-1H-tetracene-2,5-dione
SMILESCC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(CCC(C)(C)C)cc5)c4C[C@@]3(C)C[C@@]2(C)CC1=O
InChIInChI=1S/C34H38O7/c1-18(35)25-24(37)16-33(6)17-32(5)15-22-21(20-9-7-19(8-10-20)13-14-31(2,3)4)11-12-23(36)26(22)28(38)27(32)30(40)34(33,41)29(25)39/h7-12,36,38-39,41H,13-17H2,1-6H3/t32-,33+,34+/m0/s1
InChIKeyYMYGMVZJPJMZNN-LBFZIJHGSA-N
XLogP5.95
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.67
LogP ≤ 55.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4aR,11aS,12aS)-3-acetyl-10-[4-(3,3-dimethylbutyl)phenyl]-4,4a,6,7-tetrahydroxy-11a,12a-dimethyl-11,12-dihydro-1H-tetracene-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aR,11aS,12aS)-3-acetyl-10-[4-(3,3-dimethylbutyl)phenyl]-4,4a,6,7-tetrahydroxy-11a,12a-dimethyl-11,12-dihydro-1H-tetracene-2,5-dione?
The IUPAC name of (4aR,11aS,12aS)-3-acetyl-10-[4-(3,3-dimethylbutyl)phenyl]-4,4a,6,7-tetrahydroxy-11a,12a-dimethyl-11,12-dihydro-1H-tetracene-2,5-dione (CID 122680134) is (4aR,11aS,12aS)-3-acetyl-10-[4-(3,3-dimethylbutyl)phenyl]-4,4a,6,7-tetrahydroxy-11a,12a-dimethyl-11,12-dihydro-1H-tetracene-2,5-dione.
What is the SMILES notation for (4aR,11aS,12aS)-3-acetyl-10-[4-(3,3-dimethylbutyl)phenyl]-4,4a,6,7-tetrahydroxy-11a,12a-dimethyl-11,12-dihydro-1H-tetracene-2,5-dione?
The canonical SMILES for (4aR,11aS,12aS)-3-acetyl-10-[4-(3,3-dimethylbutyl)phenyl]-4,4a,6,7-tetrahydroxy-11a,12a-dimethyl-11,12-dihydro-1H-tetracene-2,5-dione is CC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(-c5ccc(CCC(C)(C)C)cc5)c4C[C@@]3(C)C[C@@]2(C)CC1=O.
What is the InChIKey of (4aR,11aS,12aS)-3-acetyl-10-[4-(3,3-dimethylbutyl)phenyl]-4,4a,6,7-tetrahydroxy-11a,12a-dimethyl-11,12-dihydro-1H-tetracene-2,5-dione?
The InChIKey is YMYGMVZJPJMZNN-LBFZIJHGSA-N. The full InChI is InChI=1S/C34H38O7/c1-18(35)25-24(37)16-33(6)17-32(5)15-22-21(20-9-7-19(8-10-20)13-14-31(2,3)4)11-12-23(36)26(22)28(38)27(32)30(40)34(33,41)29(25)39/h7-12,36,38-39,41H,13-17H2,1-6H3/t32-,33+,34+/m0/s1.
What are the key properties of (4aR,11aS,12aS)-3-acetyl-10-[4-(3,3-dimethylbutyl)phenyl]-4,4a,6,7-tetrahydroxy-11a,12a-dimethyl-11,12-dihydro-1H-tetracene-2,5-dione?
(4aR,11aS,12aS)-3-acetyl-10-[4-(3,3-dimethylbutyl)phenyl]-4,4a,6,7-tetrahydroxy-11a,12a-dimethyl-11,12-dihydro-1H-tetracene-2,5-dione has a molecular weight of 558.67 g/mol, XLogP of 5.95, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,11aS,12aS)-3-acetyl-10-[4-(3,3-dimethylbutyl)phenyl]-4,4a,6,7-tetrahydroxy-11a,12a-dimethyl-11,12-dihydro-1H-tetracene-2,5-dione is sourced from PubChem (CID 122680134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).