3-[(2R,3S,4aR)-5-acetyl-7-(aminomethyl)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8-dihydroxy-1,9-dioxo-4,4a,9a,10-tetrahydro-3H-anthracen-2-yl]-3-oxopropanamide

C24H31N3O8 — CID 123627523

IUPAC3-[(2R,3S,4aR)-5-acetyl-7-(aminomethyl)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8-dihydroxy-1,9-dioxo-4,4a,9a,10-tetrahydro-3H-anthracen-2-yl]-3-oxopropanamide
SMILESCC(=O)c1cc(CN)c(O)c2c1C[C@H]1C[C@@H]([C@@H](CO)N(C)C)[C@@](O)(C(=O)CC(N)=O)C(=O)C1C2=O
InChIInChI=1S/C24H31N3O8/c1-10(29)13-5-12(8-25)21(32)20-14(13)4-11-6-15(16(9-28)27(2)3)24(35,17(30)7-18(26)31)23(34)19(11)22(20)33/h5,11,15-16,19,28,32,35H,4,6-9,25H2,1-3H3,(H2,26,31)/t11-,15-,16+,19?,24+/m0/s1
InChIKeyDOSIEKJHFKBGFM-KYBFXQHNSA-N
MW489.53 g/mol
LogP-1.29
Rot. Bonds8

About 3-[(2R,3S,4aR)-5-acetyl-7-(aminomethyl)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8-dihydroxy-1,9-dioxo-4,4a,9a,10-tetrahydro-3H-anthracen-2-yl]-3-oxopropanamide

3-[(2R,3S,4aR)-5-acetyl-7-(aminomethyl)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8-dihydroxy-1,9-dioxo-4,4a,9a,10-tetrahydro-3H-anthracen-2-yl]-3-oxopropanamide (PubChem CID 123627523) has the molecular formula C24H31N3O8 and a molecular weight of 489.53 g/mol. Its IUPAC name is 3-[(2R,3S,4aR)-5-acetyl-7-(aminomethyl)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8-dihydroxy-1,9-dioxo-4,4a,9a,10-tetrahydro-3H-anthracen-2-yl]-3-oxopropanamide.

Molecular Properties

Compound Name3-[(2R,3S,4aR)-5-acetyl-7-(aminomethyl)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8-dihydroxy-1,9-dioxo-4,4a,9a,10-tetrahydro-3H-anthracen-2-yl]-3-oxopropanamide
PubChem CID123627523
Molecular FormulaC24H31N3O8
Molecular Weight489.53 g/mol
Exact Mass489.21
IUPAC Name3-[(2R,3S,4aR)-5-acetyl-7-(aminomethyl)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8-dihydroxy-1,9-dioxo-4,4a,9a,10-tetrahydro-3H-anthracen-2-yl]-3-oxopropanamide
SMILESCC(=O)c1cc(CN)c(O)c2c1C[C@H]1C[C@@H]([C@@H](CO)N(C)C)[C@@](O)(C(=O)CC(N)=O)C(=O)C1C2=O
InChIInChI=1S/C24H31N3O8/c1-10(29)13-5-12(8-25)21(32)20-14(13)4-11-6-15(16(9-28)27(2)3)24(35,17(30)7-18(26)31)23(34)19(11)22(20)33/h5,11,15-16,19,28,32,35H,4,6-9,25H2,1-3H3,(H2,26,31)/t11-,15-,16+,19?,24+/m0/s1
InChIKeyDOSIEKJHFKBGFM-KYBFXQHNSA-N
XLogP-1.29
TPSA201.32 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 5-1.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[(2R,3S,4aR)-7-(aminomethyl)-5-(dimethylamino)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8-dihydroxy-1,9-dioxo-4,4a,9a,10-tetrahydro-3H-anthracen-2-yl]-3-oxopropanamide
CID 123929696
3-[(2R,3S,4aR)-5-acetyl-7-amino-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8,9-trihydroxy-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide
CID 118082901
methyl (6S,7R,10aR)-7-(3-amino-3-oxopropanoyl)-4-(dimethylamino)-6-[1-(dimethylamino)-2-hydroxyethyl]-1,7,9-trihydroxy-8-oxo-5,6,10,10a-tetrahydroanthracene-2-carboxylate
CID 118082755
3-[(2R,3S,4aR)-5-(dimethylamino)-3-[1-(dimethylamino)-2-hydroxyethyl]-7-(4-ethylhexyl)-2,8,9-trihydroxy-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide
CID 158200065
(4R,4aR,5aS,12aS)-9-acetyl-4-(dimethylamino)-7-ethyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123739990
(4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-propyl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10140925
(4R,4aR,5aS,12aR)-9-(aminomethyl)-4-(dimethylamino)-7-ethyl-3,10,12a-trihydroxy-1,11,12-trioxo-2,3,4,4a,5,5a,6,11a-octahydrotetracene-2-carboxamide
CID 90740022
(4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-7-[4-(dimethylamino)phenyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10231384
3-[(2R)-5-(dimethylamino)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8,9-trihydroxy-7-(morpholine-4-carbonyl)-1-oxo-3,4,4a,10-tetrahydroanthracen-2-yl]-3-oxopropanamide
CID 118082754
(4R,4aR,5aS,12aR)-4-(dimethylamino)-9-[(2,2-dimethylpropylamino)methyl]-10,12a-dihydroxy-7-(N-methoxy-C-methylcarbonimidoyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 136595492
(4S,4aS,5aR,12aS)-9-(aminomethyl)-4-(dimethylamino)-10,12a-dihydroxy-7-(3-nitrophenyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10209879
(4S,4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-[(propan-2-ylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90859033

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S,4aR)-5-acetyl-7-(aminomethyl)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8-dihydroxy-1,9-dioxo-4,4a,9a,10-tetrahydro-3H-anthracen-2-yl]-3-oxopropanamide?
The IUPAC name of 3-[(2R,3S,4aR)-5-acetyl-7-(aminomethyl)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8-dihydroxy-1,9-dioxo-4,4a,9a,10-tetrahydro-3H-anthracen-2-yl]-3-oxopropanamide (CID 123627523) is 3-[(2R,3S,4aR)-5-acetyl-7-(aminomethyl)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8-dihydroxy-1,9-dioxo-4,4a,9a,10-tetrahydro-3H-anthracen-2-yl]-3-oxopropanamide.
What is the SMILES notation for 3-[(2R,3S,4aR)-5-acetyl-7-(aminomethyl)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8-dihydroxy-1,9-dioxo-4,4a,9a,10-tetrahydro-3H-anthracen-2-yl]-3-oxopropanamide?
The canonical SMILES for 3-[(2R,3S,4aR)-5-acetyl-7-(aminomethyl)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8-dihydroxy-1,9-dioxo-4,4a,9a,10-tetrahydro-3H-anthracen-2-yl]-3-oxopropanamide is CC(=O)c1cc(CN)c(O)c2c1C[C@H]1C[C@@H]([C@@H](CO)N(C)C)[C@@](O)(C(=O)CC(N)=O)C(=O)C1C2=O.
What is the InChIKey of 3-[(2R,3S,4aR)-5-acetyl-7-(aminomethyl)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8-dihydroxy-1,9-dioxo-4,4a,9a,10-tetrahydro-3H-anthracen-2-yl]-3-oxopropanamide?
The InChIKey is DOSIEKJHFKBGFM-KYBFXQHNSA-N. The full InChI is InChI=1S/C24H31N3O8/c1-10(29)13-5-12(8-25)21(32)20-14(13)4-11-6-15(16(9-28)27(2)3)24(35,17(30)7-18(26)31)23(34)19(11)22(20)33/h5,11,15-16,19,28,32,35H,4,6-9,25H2,1-3H3,(H2,26,31)/t11-,15-,16+,19?,24+/m0/s1.
What are the key properties of 3-[(2R,3S,4aR)-5-acetyl-7-(aminomethyl)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8-dihydroxy-1,9-dioxo-4,4a,9a,10-tetrahydro-3H-anthracen-2-yl]-3-oxopropanamide?
3-[(2R,3S,4aR)-5-acetyl-7-(aminomethyl)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8-dihydroxy-1,9-dioxo-4,4a,9a,10-tetrahydro-3H-anthracen-2-yl]-3-oxopropanamide has a molecular weight of 489.53 g/mol, XLogP of -1.29, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3S,4aR)-5-acetyl-7-(aminomethyl)-3-[(1S)-1-(dimethylamino)-2-hydroxyethyl]-2,8-dihydroxy-1,9-dioxo-4,4a,9a,10-tetrahydro-3H-anthracen-2-yl]-3-oxopropanamide is sourced from PubChem (CID 123627523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).