(4aR,5S,5aR,12aS)-9-bromo-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

C19H16BrNO8 — CID 91128652

IUPAC(4aR,5S,5aR,12aS)-9-bromo-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESNC(=O)C1C(=O)C[C@@H]2[C@@H](O)[C@@H]3Cc4ccc(Br)c(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C19H16BrNO8/c20-8-2-1-5-3-6-11(15(25)10(5)14(8)24)16(26)19(29)7(13(6)23)4-9(22)12(17(19)27)18(21)28/h1-2,6-7,11-13,23-24,29H,3-4H2,(H2,21,28)/t6-,7-,11?,12?,13+,19+/m1/s1
InChIKeyTYTWLZULNKIHBC-HOIJVAOTSA-N
MW466.24 g/mol
LogP-0.94
Rot. Bonds1

About (4aR,5S,5aR,12aS)-9-bromo-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide

(4aR,5S,5aR,12aS)-9-bromo-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (PubChem CID 91128652) has the molecular formula C19H16BrNO8 and a molecular weight of 466.24 g/mol. Its IUPAC name is (4aR,5S,5aR,12aS)-9-bromo-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.

Molecular Properties

Compound Name(4aR,5S,5aR,12aS)-9-bromo-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
PubChem CID91128652
Molecular FormulaC19H16BrNO8
Molecular Weight466.24 g/mol
Exact Mass465.01
IUPAC Name(4aR,5S,5aR,12aS)-9-bromo-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
SMILESNC(=O)C1C(=O)C[C@@H]2[C@@H](O)[C@@H]3Cc4ccc(Br)c(O)c4C(=O)C3C(=O)[C@]2(O)C1=O
InChIInChI=1S/C19H16BrNO8/c20-8-2-1-5-3-6-11(15(25)10(5)14(8)24)16(26)19(29)7(13(6)23)4-9(22)12(17(19)27)18(21)28/h1-2,6-7,11-13,23-24,29H,3-4H2,(H2,21,28)/t6-,7-,11?,12?,13+,19+/m1/s1
InChIKeyTYTWLZULNKIHBC-HOIJVAOTSA-N
XLogP-0.94
TPSA172.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.24
LogP ≤ 5-0.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4aR,5S,5aR,12aS)-9-bromo-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide with MolForge

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Related Compounds

(4aR,5S,5aR,6R,12aS)-9-amino-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10364576
(4aS,5R,5aR,12aR)-5,10,12a-trihydroxy-6-methylidene-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 91136567
(4aR,5S,5aR,6R,12aS)-9-tert-butyl-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90905677
(4aR,5S,5aR,12aS)-5,10,12a-trihydroxy-N-(2-methylpentan-2-yl)-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90760874
[(4aR,5S,5aR,12aS)-2-carbamoyl-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracen-5-yl] 2-(4-aminophenyl)acetate
CID 91046725
methyl (6S,7S,10aS)-9-carbamoyl-7-(dimethylamino)-1,6,10a-trihydroxy-8,10,11,12-tetraoxo-5,5a,6,6a,7,11a-hexahydrotetracene-2-carboxylate
CID 91367004
(4aS,5aR,12aS)-9-(aminomethyl)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 90714035
(4aS,5aR,12aS)-10,12a-dihydroxy-1,3,11,12-tetraoxo-9-propan-2-yl-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 10173177
(4aR,5S,5aR,6S,12aS)-9-azido-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 24886800
(6Z)-6-benzylidene-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4H-tetracene-2-carboxamide
CID 123747784
(4aR,5S,5aR,12aS)-5,10,12a-trihydroxy-7-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91059567
(4aR,5S,5aR,6R,12aS)-9-(cyclobutylidenemethyl)-5,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
CID 91152325

Frequently Asked Questions

What is the IUPAC name of (4aR,5S,5aR,12aS)-9-bromo-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The IUPAC name of (4aR,5S,5aR,12aS)-9-bromo-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide (CID 91128652) is (4aR,5S,5aR,12aS)-9-bromo-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide.
What is the SMILES notation for (4aR,5S,5aR,12aS)-9-bromo-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The canonical SMILES for (4aR,5S,5aR,12aS)-9-bromo-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is NC(=O)C1C(=O)C[C@@H]2[C@@H](O)[C@@H]3Cc4ccc(Br)c(O)c4C(=O)C3C(=O)[C@]2(O)C1=O.
What is the InChIKey of (4aR,5S,5aR,12aS)-9-bromo-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
The InChIKey is TYTWLZULNKIHBC-HOIJVAOTSA-N. The full InChI is InChI=1S/C19H16BrNO8/c20-8-2-1-5-3-6-11(15(25)10(5)14(8)24)16(26)19(29)7(13(6)23)4-9(22)12(17(19)27)18(21)28/h1-2,6-7,11-13,23-24,29H,3-4H2,(H2,21,28)/t6-,7-,11?,12?,13+,19+/m1/s1.
What are the key properties of (4aR,5S,5aR,12aS)-9-bromo-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide?
(4aR,5S,5aR,12aS)-9-bromo-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide has a molecular weight of 466.24 g/mol, XLogP of -0.94, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,5aR,12aS)-9-bromo-5,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide is sourced from PubChem (CID 91128652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).