(4S,12aR)-9-(2-bromobutanoylamino)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrobromide

C26H31Br2N3O9 — CID 67550620

IUPAC(4S,12aR)-9-(2-bromobutanoylamino)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrobromide
SMILESBr.CCC(Br)C(=O)Nc1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C1C2C
InChIInChI=1S/C26H30BrN3O9.BrH/c1-5-10(27)25(38)29-11-7-6-9-8(2)12-14(19(32)13(9)18(11)31)22(35)26(39)16(20(12)33)17(30(3)4)21(34)15(23(26)36)24(28)37;/h6-8,10,12,16-17,20,31-33,36,39H,5H2,1-4H3,(H2,28,37)(H,29,38);1H/t8?,10?,12?,16?,17-,20?,26-;/m0./s1
InChIKeyMWDHSFOISHKHAL-SEALVZCXSA-N
MW689.35 g/mol
LogP1.19
Rot. Bonds5

About (4S,12aR)-9-(2-bromobutanoylamino)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrobromide

(4S,12aR)-9-(2-bromobutanoylamino)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrobromide (PubChem CID 67550620) has the molecular formula C26H31Br2N3O9 and a molecular weight of 689.35 g/mol. Its IUPAC name is (4S,12aR)-9-(2-bromobutanoylamino)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrobromide.

Molecular Properties

Compound Name(4S,12aR)-9-(2-bromobutanoylamino)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrobromide
PubChem CID67550620
Molecular FormulaC26H31Br2N3O9
Molecular Weight689.35 g/mol
Exact Mass687.04
IUPAC Name(4S,12aR)-9-(2-bromobutanoylamino)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrobromide
SMILESBr.CCC(Br)C(=O)Nc1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C1C2C
InChIInChI=1S/C26H30BrN3O9.BrH/c1-5-10(27)25(38)29-11-7-6-9-8(2)12-14(19(32)13(9)18(11)31)22(35)26(39)16(20(12)33)17(30(3)4)21(34)15(23(26)36)24(28)37;/h6-8,10,12,16-17,20,31-33,36,39H,5H2,1-4H3,(H2,28,37)(H,29,38);1H/t8?,10?,12?,16?,17-,20?,26-;/m0./s1
InChIKeyMWDHSFOISHKHAL-SEALVZCXSA-N
XLogP1.19
TPSA210.72 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.35
LogP ≤ 51.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,12aR)-9-(2-bromobutanoylamino)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrobromide?
The IUPAC name of (4S,12aR)-9-(2-bromobutanoylamino)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrobromide (CID 67550620) is (4S,12aR)-9-(2-bromobutanoylamino)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrobromide.
What is the SMILES notation for (4S,12aR)-9-(2-bromobutanoylamino)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrobromide?
The canonical SMILES for (4S,12aR)-9-(2-bromobutanoylamino)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrobromide is Br.CCC(Br)C(=O)Nc1ccc2c(c1O)C(O)=C1C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)C3C(O)C1C2C.
What is the InChIKey of (4S,12aR)-9-(2-bromobutanoylamino)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrobromide?
The InChIKey is MWDHSFOISHKHAL-SEALVZCXSA-N. The full InChI is InChI=1S/C26H30BrN3O9.BrH/c1-5-10(27)25(38)29-11-7-6-9-8(2)12-14(19(32)13(9)18(11)31)22(35)26(39)16(20(12)33)17(30(3)4)21(34)15(23(26)36)24(28)37;/h6-8,10,12,16-17,20,31-33,36,39H,5H2,1-4H3,(H2,28,37)(H,29,38);1H/t8?,10?,12?,16?,17-,20?,26-;/m0./s1.
What are the key properties of (4S,12aR)-9-(2-bromobutanoylamino)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrobromide?
(4S,12aR)-9-(2-bromobutanoylamino)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrobromide has a molecular weight of 689.35 g/mol, XLogP of 1.19, 5 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12aR)-9-(2-bromobutanoylamino)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;hydrobromide is sourced from PubChem (CID 67550620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).