(4R,4aS,5R,5aS,6S,12aR)-3-bromo-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-N-(2-methylpentan-2-yl)-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

C28H35BrN2O7 — CID 59984318

IUPAC(4R,4aS,5R,5aS,6S,12aR)-3-bromo-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-N-(2-methylpentan-2-yl)-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCCC(C)(C)NC(=O)C1=C(Br)[C@H](N(C)C)[C@H]2[C@H](O)[C@@H]3C(=C(O)c4c(O)cccc4[C@H]3C)C(=O)[C@@]2(O)C1=O
InChIInChI=1S/C28H35BrN2O7/c1-7-11-27(3,4)30-26(37)18-20(29)21(31(5)6)19-23(34)15-12(2)13-9-8-10-14(32)16(13)22(33)17(15)24(35)28(19,38)25(18)36/h8-10,12,15,19,21,23,32-34,38H,7,11H2,1-6H3,(H,30,37)/t12-,15+,19+,21-,23-,28-/m1/s1
InChIKeyKIDJQSRYRUOMDS-POWNTQPWSA-N
MW591.50 g/mol
LogP2.54
Rot. Bonds5

About (4R,4aS,5R,5aS,6S,12aR)-3-bromo-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-N-(2-methylpentan-2-yl)-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

(4R,4aS,5R,5aS,6S,12aR)-3-bromo-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-N-(2-methylpentan-2-yl)-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (PubChem CID 59984318) has the molecular formula C28H35BrN2O7 and a molecular weight of 591.50 g/mol. Its IUPAC name is (4R,4aS,5R,5aS,6S,12aR)-3-bromo-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-N-(2-methylpentan-2-yl)-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.

Molecular Properties

Compound Name(4R,4aS,5R,5aS,6S,12aR)-3-bromo-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-N-(2-methylpentan-2-yl)-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
PubChem CID59984318
Molecular FormulaC28H35BrN2O7
Molecular Weight591.50 g/mol
Exact Mass590.16
IUPAC Name(4R,4aS,5R,5aS,6S,12aR)-3-bromo-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-N-(2-methylpentan-2-yl)-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
SMILESCCCC(C)(C)NC(=O)C1=C(Br)[C@H](N(C)C)[C@H]2[C@H](O)[C@@H]3C(=C(O)c4c(O)cccc4[C@H]3C)C(=O)[C@@]2(O)C1=O
InChIInChI=1S/C28H35BrN2O7/c1-7-11-27(3,4)30-26(37)18-20(29)21(31(5)6)19-23(34)15-12(2)13-9-8-10-14(32)16(13)22(33)17(15)24(35)28(19,38)25(18)36/h8-10,12,15,19,21,23,32-34,38H,7,11H2,1-6H3,(H,30,37)/t12-,15+,19+,21-,23-,28-/m1/s1
InChIKeyKIDJQSRYRUOMDS-POWNTQPWSA-N
XLogP2.54
TPSA147.40 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.50
LogP ≤ 52.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (4R,4aS,5R,5aS,6S,12aR)-3-bromo-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-N-(2-methylpentan-2-yl)-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide with MolForge

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Related Compounds

(1S,4aR,11R,11aR,12S,12aR)-1-(dimethylamino)-3-(3,3-dimethylhexanoyl)-4,4a,6,7,12-pentahydroxy-11-methyl-11,11a,12,12a-tetrahydro-1H-tetracene-2,5-dione
CID 123677429
4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 54681536
(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-N-[[methyl(propyl)amino]methyl]-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 126574822
bis((4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide);ethanol;hydrate;dihydrochloride
CID 174862391
bis((4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide);dihydrate
CID 173063311
(12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;ethane
CID 91607600
(4S,5R,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;methane;propan-1-ol;hydrate;hydrochloride
CID 78759334
(4S,4aR,5S,5aR,6R,12aR)-N-tert-butyl-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 137476420
(4S,12aR)-4-[ethyl(methyl)amino]-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 90005278
(2S,4S,4aS,5S,5aS,6R,12aS)-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
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(4R,4aS,5R,5aS,6S,12aR)-3-bromo-9-cyclopent-2-en-1-yl-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
CID 59984338
[(4R,4aR,5R,5aS,6R,12aS)-2-carbamoyl-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracen-5-yl] N-tert-butylcarbamate
CID 140958610

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,5R,5aS,6S,12aR)-3-bromo-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-N-(2-methylpentan-2-yl)-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The IUPAC name of (4R,4aS,5R,5aS,6S,12aR)-3-bromo-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-N-(2-methylpentan-2-yl)-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide (CID 59984318) is (4R,4aS,5R,5aS,6S,12aR)-3-bromo-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-N-(2-methylpentan-2-yl)-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide.
What is the SMILES notation for (4R,4aS,5R,5aS,6S,12aR)-3-bromo-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-N-(2-methylpentan-2-yl)-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The canonical SMILES for (4R,4aS,5R,5aS,6S,12aR)-3-bromo-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-N-(2-methylpentan-2-yl)-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is CCCC(C)(C)NC(=O)C1=C(Br)[C@H](N(C)C)[C@H]2[C@H](O)[C@@H]3C(=C(O)c4c(O)cccc4[C@H]3C)C(=O)[C@@]2(O)C1=O.
What is the InChIKey of (4R,4aS,5R,5aS,6S,12aR)-3-bromo-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-N-(2-methylpentan-2-yl)-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
The InChIKey is KIDJQSRYRUOMDS-POWNTQPWSA-N. The full InChI is InChI=1S/C28H35BrN2O7/c1-7-11-27(3,4)30-26(37)18-20(29)21(31(5)6)19-23(34)15-12(2)13-9-8-10-14(32)16(13)22(33)17(15)24(35)28(19,38)25(18)36/h8-10,12,15,19,21,23,32-34,38H,7,11H2,1-6H3,(H,30,37)/t12-,15+,19+,21-,23-,28-/m1/s1.
What are the key properties of (4R,4aS,5R,5aS,6S,12aR)-3-bromo-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-N-(2-methylpentan-2-yl)-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide?
(4R,4aS,5R,5aS,6S,12aR)-3-bromo-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-N-(2-methylpentan-2-yl)-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide has a molecular weight of 591.50 g/mol, XLogP of 2.54, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,5R,5aS,6S,12aR)-3-bromo-4-(dimethylamino)-5,10,11,12a-tetrahydroxy-6-methyl-N-(2-methylpentan-2-yl)-1,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide is sourced from PubChem (CID 59984318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).