(4aS,11aS,12aR)-3-acetyl-10-ethyl-4,4a,6,7-tetrahydroxy-8-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione

C23H24O7 — CID 122680454

IUPAC(4aS,11aS,12aR)-3-acetyl-10-ethyl-4,4a,6,7-tetrahydroxy-8-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
SMILESCCc1cc(C)c(O)c2c1C[C@@H]1C[C@@H]3CC(=O)C(C(C)=O)=C(O)[C@]3(O)C(=O)C1=C2O
InChIInChI=1S/C23H24O7/c1-4-11-5-9(2)19(26)18-14(11)7-12-6-13-8-15(25)16(10(3)24)21(28)23(13,30)22(29)17(12)20(18)27/h5,12-13,26-28,30H,4,6-8H2,1-3H3/t12-,13+,23-/m0/s1
InChIKeyLKPIJZCDDVDIEQ-BTELXILVSA-N
MW412.44 g/mol
LogP2.40
Rot. Bonds2

About (4aS,11aS,12aR)-3-acetyl-10-ethyl-4,4a,6,7-tetrahydroxy-8-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione

(4aS,11aS,12aR)-3-acetyl-10-ethyl-4,4a,6,7-tetrahydroxy-8-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione (PubChem CID 122680454) has the molecular formula C23H24O7 and a molecular weight of 412.44 g/mol. Its IUPAC name is (4aS,11aS,12aR)-3-acetyl-10-ethyl-4,4a,6,7-tetrahydroxy-8-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione.

Molecular Properties

Compound Name(4aS,11aS,12aR)-3-acetyl-10-ethyl-4,4a,6,7-tetrahydroxy-8-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
PubChem CID122680454
Molecular FormulaC23H24O7
Molecular Weight412.44 g/mol
Exact Mass412.15
IUPAC Name(4aS,11aS,12aR)-3-acetyl-10-ethyl-4,4a,6,7-tetrahydroxy-8-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
SMILESCCc1cc(C)c(O)c2c1C[C@@H]1C[C@@H]3CC(=O)C(C(C)=O)=C(O)[C@]3(O)C(=O)C1=C2O
InChIInChI=1S/C23H24O7/c1-4-11-5-9(2)19(26)18-14(11)7-12-6-13-8-15(25)16(10(3)24)21(28)23(13,30)22(29)17(12)20(18)27/h5,12-13,26-28,30H,4,6-8H2,1-3H3/t12-,13+,23-/m0/s1
InChIKeyLKPIJZCDDVDIEQ-BTELXILVSA-N
XLogP2.40
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4aS,11aS,12aR)-3-acetyl-10-ethyl-4,4a,6,7-tetrahydroxy-8-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione with MolForge

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Related Compounds

(4aS,5aR,12aR)-9-amino-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58648350
7-ethyl-1,10,11,12a-tetrahydroxy-9-iodo-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722790
9-(acetamidomethyl)-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722901
3-acetyl-8-amino-10-(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 23580024
(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)-9-[(2,2-difluoroethylamino)methyl]-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58648086
9-(3,6-dihydro-2H-pyridin-1-ylmethyl)-7-ethyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54722864
(4aS,5aR,12aR)-7-ethyl-1,10,11,12a-tetrahydroxy-9-[[(4-hydroxyphenyl)methylamino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 118015723
(4aR,11aR,12aS)-3-acetyl-8-[(cyclopentylamino)methyl]-10-(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 118018290
(4aS,5aR,12aR)-9-(aminomethyl)-7-butyl-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54712477
(4aS,5aR,12aR)-1,10,11,12a-tetrahydroxy-3,12-dioxo-9-[(E)-prop-1-enyl]-7-propyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 58647605
(4aR,11aR,12aS)-8-(1,3,3a,7a-tetrahydroisoindol-2-ylmethyl)-3-acetyl-10-(dimethylamino)-4,4a,6,7-tetrahydroxy-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 118015771

Frequently Asked Questions

What is the IUPAC name of (4aS,11aS,12aR)-3-acetyl-10-ethyl-4,4a,6,7-tetrahydroxy-8-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?
The IUPAC name of (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) is (4aS,11aS,12aR)-3-acetyl-10-ethyl-4,4a,6,7-tetrahydroxy-8-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione.
What is the SMILES notation for (4aS,11aS,12aR)-3-acetyl-10-ethyl-4,4a,6,7-tetrahydroxy-8-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?
The canonical SMILES for (4aS,11aS,12aR)-3-acetyl-10-ethyl-4,4a,6,7-tetrahydroxy-8-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione is CCc1cc(C)c(O)c2c1C[C@@H]1C[C@@H]3CC(=O)C(C(C)=O)=C(O)[C@]3(O)C(=O)C1=C2O.
What is the InChIKey of (4aS,11aS,12aR)-3-acetyl-10-ethyl-4,4a,6,7-tetrahydroxy-8-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?
The InChIKey is LKPIJZCDDVDIEQ-BTELXILVSA-N. The full InChI is InChI=1S/C23H24O7/c1-4-11-5-9(2)19(26)18-14(11)7-12-6-13-8-15(25)16(10(3)24)21(28)23(13,30)22(29)17(12)20(18)27/h5,12-13,26-28,30H,4,6-8H2,1-3H3/t12-,13+,23-/m0/s1.
What are the key properties of (4aS,11aS,12aR)-3-acetyl-10-ethyl-4,4a,6,7-tetrahydroxy-8-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione?
(4aS,11aS,12aR)-3-acetyl-10-ethyl-4,4a,6,7-tetrahydroxy-8-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione has a molecular weight of 412.44 g/mol, XLogP of 2.40, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,11aS,12aR)-3-acetyl-10-ethyl-4,4a,6,7-tetrahydroxy-8-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione is sourced from PubChem (CID 122680454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).