(4aS,11aS,12aR)-3,10-diacetyl-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione

C22H20O8 — CID 122680006

IUPAC(4aS,11aS,12aR)-3,10-diacetyl-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
SMILESCC(=O)C1=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(C(C)=O)c4C[C@@H]3C[C@@H]2CC1=O
InChIInChI=1S/C22H20O8/c1-8(23)12-3-4-14(25)18-13(12)6-10-5-11-7-15(26)16(9(2)24)20(28)22(11,30)21(29)17(10)19(18)27/h3-4,10-11,25,27-28,30H,5-7H2,1-2H3/t10-,11+,22-/m0/s1
InChIKeySOHBCHHMWNAMER-UTSGRSJNSA-N
MW412.39 g/mol
LogP1.73
Rot. Bonds2

About (4aS,11aS,12aR)-3,10-diacetyl-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione

(4aS,11aS,12aR)-3,10-diacetyl-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione (PubChem CID 122680006) has the molecular formula C22H20O8 and a molecular weight of 412.39 g/mol. Its IUPAC name is (4aS,11aS,12aR)-3,10-diacetyl-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione.

Molecular Properties

Compound Name(4aS,11aS,12aR)-3,10-diacetyl-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
PubChem CID122680006
Molecular FormulaC22H20O8
Molecular Weight412.39 g/mol
Exact Mass412.12
IUPAC Name(4aS,11aS,12aR)-3,10-diacetyl-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
SMILESCC(=O)C1=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(C(C)=O)c4C[C@@H]3C[C@@H]2CC1=O
InChIInChI=1S/C22H20O8/c1-8(23)12-3-4-14(25)18-13(12)6-10-5-11-7-15(26)16(9(2)24)20(28)22(11,30)21(29)17(10)19(18)27/h3-4,10-11,25,27-28,30H,5-7H2,1-2H3/t10-,11+,22-/m0/s1
InChIKeySOHBCHHMWNAMER-UTSGRSJNSA-N
XLogP1.73
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4aS,11aS,12aR)-3,10-diacetyl-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-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

Related Compounds

(4aR,11aR,12aS)-3-acetyl-4,4a,6,7-tetrahydroxy-10-(3-hydroxybut-1-ynyl)-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 122680464
methyl 8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-carboxylate
CID 54723045
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647433
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[2-(4-methylpiperazin-1-yl)acetyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58648096
7-(acetamidomethyl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722586
(4aS,5aR,12aR)-7-cyclobutyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229495
(4aS,11aS,12aR)-3-acetyl-10-ethyl-4,4a,6,7-tetrahydroxy-8-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 122680454
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-[(E)-4-methyl-3-oxopent-1-enyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 140505507
1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229477
7-(azetidin-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229131
(4aS,5aR,12aR)-7-(azetidin-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229203
3-acetyl-8-amino-10-(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 23580024

Frequently Asked Questions

What is the IUPAC name of (4aS,11aS,12aR)-3,10-diacetyl-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?
The IUPAC name of (4aS,11aS,12aR)-3,10-diacetyl-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione (CID 122680006) is (4aS,11aS,12aR)-3,10-diacetyl-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione.
What is the SMILES notation for (4aS,11aS,12aR)-3,10-diacetyl-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?
The canonical SMILES for (4aS,11aS,12aR)-3,10-diacetyl-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione is CC(=O)C1=C(O)[C@]2(O)C(=O)C3=C(O)c4c(O)ccc(C(C)=O)c4C[C@@H]3C[C@@H]2CC1=O.
What is the InChIKey of (4aS,11aS,12aR)-3,10-diacetyl-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?
The InChIKey is SOHBCHHMWNAMER-UTSGRSJNSA-N. The full InChI is InChI=1S/C22H20O8/c1-8(23)12-3-4-14(25)18-13(12)6-10-5-11-7-15(26)16(9(2)24)20(28)22(11,30)21(29)17(10)19(18)27/h3-4,10-11,25,27-28,30H,5-7H2,1-2H3/t10-,11+,22-/m0/s1.
What are the key properties of (4aS,11aS,12aR)-3,10-diacetyl-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?
(4aS,11aS,12aR)-3,10-diacetyl-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione has a molecular weight of 412.39 g/mol, XLogP of 1.73, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,11aS,12aR)-3,10-diacetyl-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione is sourced from PubChem (CID 122680006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).