(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

C24H22O8 — CID 122680464

IUPAC(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
SMILESCC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(C#CC(C)O)c4C[C@H]3C[C@H]2CC1=O
InChIInChI=1S/C24H22O8/c1-10(25)3-4-12-5-6-16(27)20-15(12)8-13-7-14-9-17(28)18(11(2)26)22(30)24(14,32)23(31)19(13)21(20)29/h5-6,10,13-14,25,27,29-30,32H,7-9H2,1-2H3/t10?,13-,14+,24-/m1/s1
InChIKeyJTXATDWRQPVWKW-OICGBWSWSA-N
MW438.43 g/mol
LogP1.26
Rot. Bonds1

About (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

(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 (PubChem CID 122680464) has the molecular formula C24H22O8 and a molecular weight of 438.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122680464
Molecular FormulaC24H22O8
Molecular Weight438.43 g/mol
Exact Mass438.13
IUPAC Name(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
SMILESCC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(C#CC(C)O)c4C[C@H]3C[C@H]2CC1=O
InChIInChI=1S/C24H22O8/c1-10(25)3-4-12-5-6-16(27)20-15(12)8-13-7-14-9-17(28)18(11(2)26)22(30)24(14,32)23(31)19(13)21(20)29/h5-6,10,13-14,25,27,29-30,32H,7-9H2,1-2H3/t10?,13-,14+,24-/m1/s1
InChIKeyJTXATDWRQPVWKW-OICGBWSWSA-N
XLogP1.26
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 51.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4aS,11aS,12aR)-3,10-diacetyl-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 122680006
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-7-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647433
1,10,11,12a-tetrahydroxy-3,12-dioxo-7-(1,1,1-trifluoropropan-2-yl)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229590
(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
methyl 8-carbamoyl-4,5,6a,7-tetrahydroxy-6,9-dioxo-10a,11,11a,12-tetrahydro-10H-tetracene-1-carboxylate
CID 54723045
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
1,10,11,12a-tetrahydroxy-3,12-dioxo-7-pyrrolidin-1-yl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229477
(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
7-(azetidin-1-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 177229131
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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(C#CC(C)O)c4C[C@H]3C[C@H]2CC1=O.
What is the InChIKey of (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?
The InChIKey is JTXATDWRQPVWKW-OICGBWSWSA-N. The full InChI is InChI=1S/C24H22O8/c1-10(25)3-4-12-5-6-16(27)20-15(12)8-13-7-14-9-17(28)18(11(2)26)22(30)24(14,32)23(31)19(13)21(20)29/h5-6,10,13-14,25,27,29-30,32H,7-9H2,1-2H3/t10?,13-,14+,24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 438.43 g/mol, XLogP of 1.26, 1 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 122680464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).