[(4aS,11S)-3-carbamoyl-4a,7,11-trihydroxy-11-methyl-2,4,5,6-tetraoxo-5a,11a,12,12a-tetrahydro-1H-tetracen-1-yl]-trimethylazanium

C23H27N2O8+ — CID 123669715

IUPAC[(4aS,11S)-3-carbamoyl-4a,7,11-trihydroxy-11-methyl-2,4,5,6-tetraoxo-5a,11a,12,12a-tetrahydro-1H-tetracen-1-yl]-trimethylazanium
SMILESC[C@@]1(O)c2cccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C([N+](C)(C)C)C3CC21
InChIInChI=1S/C23H26N2O8/c1-22(32)9-6-5-7-12(26)13(9)17(27)14-10(22)8-11-16(25(2,3)4)18(28)15(21(24)31)20(30)23(11,33)19(14)29/h5-7,10-11,14-16,32-33H,8H2,1-4H3,(H2-,24,26,27,31)/p+1/t10?,11?,14?,15?,16?,22-,23+/m1/s1
InChIKeyJJCWPQJDGPQBDU-AJNFJTJOSA-O
MW459.48 g/mol
LogP-1.32
Rot. Bonds2

About [(4aS,11S)-3-carbamoyl-4a,7,11-trihydroxy-11-methyl-2,4,5,6-tetraoxo-5a,11a,12,12a-tetrahydro-1H-tetracen-1-yl]-trimethylazanium

[(4aS,11S)-3-carbamoyl-4a,7,11-trihydroxy-11-methyl-2,4,5,6-tetraoxo-5a,11a,12,12a-tetrahydro-1H-tetracen-1-yl]-trimethylazanium (PubChem CID 123669715) has the molecular formula C23H27N2O8+ and a molecular weight of 459.48 g/mol. Its IUPAC name is [(4aS,11S)-3-carbamoyl-4a,7,11-trihydroxy-11-methyl-2,4,5,6-tetraoxo-5a,11a,12,12a-tetrahydro-1H-tetracen-1-yl]-trimethylazanium.

Molecular Properties

Compound Name[(4aS,11S)-3-carbamoyl-4a,7,11-trihydroxy-11-methyl-2,4,5,6-tetraoxo-5a,11a,12,12a-tetrahydro-1H-tetracen-1-yl]-trimethylazanium
PubChem CID123669715
Molecular FormulaC23H27N2O8+
Molecular Weight459.48 g/mol
Exact Mass459.18
IUPAC Name[(4aS,11S)-3-carbamoyl-4a,7,11-trihydroxy-11-methyl-2,4,5,6-tetraoxo-5a,11a,12,12a-tetrahydro-1H-tetracen-1-yl]-trimethylazanium
SMILESC[C@@]1(O)c2cccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C([N+](C)(C)C)C3CC21
InChIInChI=1S/C23H26N2O8/c1-22(32)9-6-5-7-12(26)13(9)17(27)14-10(22)8-11-16(25(2,3)4)18(28)15(21(24)31)20(30)23(11,33)19(14)29/h5-7,10-11,14-16,32-33H,8H2,1-4H3,(H2-,24,26,27,31)/p+1/t10?,11?,14?,15?,16?,22-,23+/m1/s1
InChIKeyJJCWPQJDGPQBDU-AJNFJTJOSA-O
XLogP-1.32
TPSA172.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 5-1.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4-propan-2-yl-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91391370
(4S,4aS,5aS,6S,12aS)-4-(dimethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 54091660
N,N'-bis[2-[[(1S,4aS,11S,11aS,12aS)-3-carbamoyl-4a,7,11-trihydroxy-11-methyl-2,4,5,6-tetraoxo-5a,11a,12,12a-tetrahydro-1H-tetracen-1-yl]amino]ethyl]hexanediamide
CID 91112684
(4S,12aS)-4-(dimethylamino)-6,12a-dihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91551899
4-(dimethylamino)-7-fluoro-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91236029
(4S,5S,6S,12aS)-4-(dimethylamino)-5,6,10,12a-tetrahydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 134689370
5-(dimethylamino)-9,14-dihydroxy-1-methyl-6,8,10,12-tetraoxopentacyclo[11.5.1.02,11.04,9.017,19]nonadeca-13,15,17(19)-triene-7-carboxamide
CID 91554435
(4R,4aR,5aS,6R,12aR)-4-(dimethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-N-(pyrrolidin-1-ylmethyl)-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91344738
[(1S,4aR,11S)-3-carbamoyl-4,4a,6,7,11-pentahydroxy-11-methyl-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-yl]-trimethylazanium
CID 54726222
(4S,4aS,5aR)-4-(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 172873965
(5R,5aS,6aS,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,10a-dihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-5-carboxylic acid
CID 91125502
(4aS,5aS,6S,12aS)-7-(diethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 10310854

Frequently Asked Questions

What is the IUPAC name of [(4aS,11S)-3-carbamoyl-4a,7,11-trihydroxy-11-methyl-2,4,5,6-tetraoxo-5a,11a,12,12a-tetrahydro-1H-tetracen-1-yl]-trimethylazanium?
The IUPAC name of [(4aS,11S)-3-carbamoyl-4a,7,11-trihydroxy-11-methyl-2,4,5,6-tetraoxo-5a,11a,12,12a-tetrahydro-1H-tetracen-1-yl]-trimethylazanium (CID 123669715) is [(4aS,11S)-3-carbamoyl-4a,7,11-trihydroxy-11-methyl-2,4,5,6-tetraoxo-5a,11a,12,12a-tetrahydro-1H-tetracen-1-yl]-trimethylazanium.
What is the SMILES notation for [(4aS,11S)-3-carbamoyl-4a,7,11-trihydroxy-11-methyl-2,4,5,6-tetraoxo-5a,11a,12,12a-tetrahydro-1H-tetracen-1-yl]-trimethylazanium?
The canonical SMILES for [(4aS,11S)-3-carbamoyl-4a,7,11-trihydroxy-11-methyl-2,4,5,6-tetraoxo-5a,11a,12,12a-tetrahydro-1H-tetracen-1-yl]-trimethylazanium is C[C@@]1(O)c2cccc(O)c2C(=O)C2C(=O)[C@]3(O)C(=O)C(C(N)=O)C(=O)C([N+](C)(C)C)C3CC21.
What is the InChIKey of [(4aS,11S)-3-carbamoyl-4a,7,11-trihydroxy-11-methyl-2,4,5,6-tetraoxo-5a,11a,12,12a-tetrahydro-1H-tetracen-1-yl]-trimethylazanium?
The InChIKey is JJCWPQJDGPQBDU-AJNFJTJOSA-O. The full InChI is InChI=1S/C23H26N2O8/c1-22(32)9-6-5-7-12(26)13(9)17(27)14-10(22)8-11-16(25(2,3)4)18(28)15(21(24)31)20(30)23(11,33)19(14)29/h5-7,10-11,14-16,32-33H,8H2,1-4H3,(H2-,24,26,27,31)/p+1/t10?,11?,14?,15?,16?,22-,23+/m1/s1.
What are the key properties of [(4aS,11S)-3-carbamoyl-4a,7,11-trihydroxy-11-methyl-2,4,5,6-tetraoxo-5a,11a,12,12a-tetrahydro-1H-tetracen-1-yl]-trimethylazanium?
[(4aS,11S)-3-carbamoyl-4a,7,11-trihydroxy-11-methyl-2,4,5,6-tetraoxo-5a,11a,12,12a-tetrahydro-1H-tetracen-1-yl]-trimethylazanium has a molecular weight of 459.48 g/mol, XLogP of -1.32, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,11S)-3-carbamoyl-4a,7,11-trihydroxy-11-methyl-2,4,5,6-tetraoxo-5a,11a,12,12a-tetrahydro-1H-tetracen-1-yl]-trimethylazanium is sourced from PubChem (CID 123669715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).