2-[[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methylamino]oxyacetic acid

C24H27N3O10 — CID 91511361

IUPAC2-[[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methylamino]oxyacetic acid
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(CNOCC(=O)O)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C24H27N3O10/c1-27(2)18-12-6-10-5-11-9(7-26-37-8-14(29)30)3-4-13(28)16(11)19(31)15(10)21(33)24(12,36)22(34)17(20(18)32)23(25)35/h3-4,10,12,15,17-18,26,28,36H,5-8H2,1-2H3,(H2,25,35)(H,29,30)/t10-,12-,15?,17?,18-,24-/m0/s1
InChIKeyKSZKUTGYKLCSDD-LMTBQXFCSA-N
MW517.49 g/mol
LogP-2.03
Rot. Bonds7

About 2-[[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methylamino]oxyacetic acid

2-[[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methylamino]oxyacetic acid (PubChem CID 91511361) has the molecular formula C24H27N3O10 and a molecular weight of 517.49 g/mol. Its IUPAC name is 2-[[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methylamino]oxyacetic acid.

Molecular Properties

Compound Name2-[[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methylamino]oxyacetic acid
PubChem CID91511361
Molecular FormulaC24H27N3O10
Molecular Weight517.49 g/mol
Exact Mass517.17
IUPAC Name2-[[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methylamino]oxyacetic acid
SMILESCN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(CNOCC(=O)O)c4C[C@H]3C[C@@H]12
InChIInChI=1S/C24H27N3O10/c1-27(2)18-12-6-10-5-11-9(7-26-37-8-14(29)30)3-4-13(28)16(11)19(31)15(10)21(33)24(12,36)22(34)17(20(18)32)23(25)35/h3-4,10,12,15,17-18,26,28,36H,5-8H2,1-2H3,(H2,25,35)(H,29,30)/t10-,12-,15?,17?,18-,24-/m0/s1
InChIKeyKSZKUTGYKLCSDD-LMTBQXFCSA-N
XLogP-2.03
TPSA213.63 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.49
LogP ≤ 5-2.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-7-(methylaminomethyl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91603241
(4S,4aS,5aR,12aS)-7-[(difluoromethoxyamino)methyl]-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91436596
(4S,4aS,5aR,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-[(propan-2-ylamino)methyl]-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90834549
4-(dimethylamino)-10,12a-dihydroxy-7-[[methoxy(methyl)amino]methyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123641770
(4aS,5aR,12aS)-4-(dimethylamino)-7-[[4-(dimethylamino)butylamino]methyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 123632153
(4S,12aS)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-7-(2-trimethylsilylethyl)-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90882994
(4R,4aR,5aS,12aR)-4-(dimethylamino)-7-[3-(dimethylamino)propyl]-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91397651
methyl 8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracene-1-carboxylate
CID 123809833
(4R,4aR,5aS,12aR)-7-bromo-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90939654
(4S,4aS,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90845580
(12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90921541
(4aS,5aR,12aS)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91230663

Frequently Asked Questions

What is the IUPAC name of 2-[[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methylamino]oxyacetic acid?
The IUPAC name of 2-[[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methylamino]oxyacetic acid (CID 91511361) is 2-[[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methylamino]oxyacetic acid.
What is the SMILES notation for 2-[[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methylamino]oxyacetic acid?
The canonical SMILES for 2-[[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methylamino]oxyacetic acid is CN(C)[C@@H]1C(=O)C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3C(=O)c4c(O)ccc(CNOCC(=O)O)c4C[C@H]3C[C@@H]12.
What is the InChIKey of 2-[[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methylamino]oxyacetic acid?
The InChIKey is KSZKUTGYKLCSDD-LMTBQXFCSA-N. The full InChI is InChI=1S/C24H27N3O10/c1-27(2)18-12-6-10-5-11-9(7-26-37-8-14(29)30)3-4-13(28)16(11)19(31)15(10)21(33)24(12,36)22(34)17(20(18)32)23(25)35/h3-4,10,12,15,17-18,26,28,36H,5-8H2,1-2H3,(H2,25,35)(H,29,30)/t10-,12-,15?,17?,18-,24-/m0/s1.
What are the key properties of 2-[[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methylamino]oxyacetic acid?
2-[[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methylamino]oxyacetic acid has a molecular weight of 517.49 g/mol, XLogP of -2.03, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6aS,10S,10aS,11aR)-8-carbamoyl-10-(dimethylamino)-4,6a-dihydroxy-5,6,7,9-tetraoxo-5a,10,10a,11,11a,12-hexahydrotetracen-1-yl]methylamino]oxyacetic acid is sourced from PubChem (CID 91511361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).